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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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_410-f4225107/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_410-f4225107/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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -381.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965783 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.366 local terms energy: -116.658807 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 12.229 (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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -408.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929910 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.199 local terms energy: -105.108528 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -415.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498917 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.692 local terms energy: -107.231530 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -415.450504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.450504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.753907 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.294 local terms energy: -125.982005 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -429.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463360 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -104.228 Base-Backbone interact. energy: -1.735 local terms energy: -129.282182 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -432.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437674 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -117.490 Base-Backbone interact. energy: 1.317 local terms energy: -130.488070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 9.326 (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: 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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.148119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513071 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.336 local terms energy: -118.839961 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.365 (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: 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -440.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.701730 (E_RNA) where: Base-Base interactions energy: -319.563 where: short stacking energy: -120.077 Base-Backbone interact. energy: -0.193 local terms energy: -131.945603 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 10.782 (S_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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -468.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244868 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.947 local terms energy: -126.931656 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -456.396863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.396863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829296 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -118.384 Base-Backbone interact. energy: 0.765 local terms energy: -129.244204 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 8.432 (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: 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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -476.977878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.977878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723582 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.163 local terms energy: -138.657284 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 9.746 (S_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: 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -450.464398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.464398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.021595 (E_RNA) where: Base-Base interactions energy: -334.244 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.731 local terms energy: -123.047232 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -487.385910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.385910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487651 (E_RNA) where: Base-Base interactions energy: -354.411 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.359 local terms energy: -140.717567 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -492.380132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222826 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.490 local terms energy: -132.719956 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -416.630745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.630745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442900 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.630 local terms energy: -115.309814 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -432.233983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.233983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.372403 (E_RNA) where: Base-Base interactions energy: -322.371 where: short stacking energy: -126.797 Base-Backbone interact. energy: -0.395 local terms energy: -116.605794 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -486.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.375949 (E_RNA) where: Base-Base interactions energy: -350.207 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.876 local terms energy: -145.292380 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -490.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292725 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.172 local terms energy: -125.513885 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -442.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.287997 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -117.169 Base-Backbone interact. energy: 1.034 local terms energy: -120.356203 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -429.968862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.968862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.798221 (E_RNA) where: Base-Base interactions energy: -323.079 where: short stacking energy: -122.669 Base-Backbone interact. energy: -0.586 local terms energy: -118.637700 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -463.937598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.937598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.707745 (E_RNA) where: Base-Base interactions energy: -346.773 where: short stacking energy: -139.553 Base-Backbone interact. energy: 0.339 local terms energy: -127.274270 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 9.770 (S_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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -477.338018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.338018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589068 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.230 local terms energy: -120.188024 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -442.286541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.286541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.893803 (E_RNA) where: Base-Base interactions energy: -318.064 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.139 local terms energy: -129.089226 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -440.691582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.691582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.766651 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.661 local terms energy: -127.307234 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 6.075 (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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.891396 (E_RNA) where: Base-Base interactions energy: -290.198 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.047 local terms energy: -113.646813 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -442.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786629 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.134 local terms energy: -126.077630 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -379.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341110 (E_RNA) where: Base-Base interactions energy: -293.798 where: short stacking energy: -114.391 Base-Backbone interact. energy: 1.838 local terms energy: -98.381270 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 10.397 (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: 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -460.338661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.338661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.628400 (E_RNA) where: Base-Base interactions energy: -335.284 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.398 local terms energy: -131.946052 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -476.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575458 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.325 local terms energy: -126.205995 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -446.569064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.569064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.642832 (E_RNA) where: Base-Base interactions energy: -318.916 where: short stacking energy: -117.396 Base-Backbone interact. energy: 0.980 local terms energy: -138.468864 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -427.768278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.768278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670766 (E_RNA) where: Base-Base interactions energy: -309.701 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.529 local terms energy: -126.883807 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -363.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985852 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.341 local terms energy: -100.750462 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -378.535194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199733 (E_RNA) where: Base-Base interactions energy: -288.000 where: short stacking energy: -110.197 Base-Backbone interact. energy: 1.887 local terms energy: -102.362523 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -460.856251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.856251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.341327 (E_RNA) where: Base-Base interactions energy: -334.348 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.435 local terms energy: -141.557800 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 15.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -456.568914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.568914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.132271 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.848 local terms energy: -128.011035 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -469.040142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.040142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.831489 (E_RNA) where: Base-Base interactions energy: -347.513 where: short stacking energy: -129.169 Base-Backbone interact. energy: 0.678 local terms energy: -128.996797 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -484.844917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.992408 (E_RNA) where: Base-Base interactions energy: -351.234 where: short stacking energy: -132.886 Base-Backbone interact. energy: -0.390 local terms energy: -140.368470 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -427.889484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.889484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.707837 (E_RNA) where: Base-Base interactions energy: -308.121 where: short stacking energy: -109.822 Base-Backbone interact. energy: -0.118 local terms energy: -126.469558 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -352.550227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.550227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.036116 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -109.635 Base-Backbone interact. energy: -1.702 local terms energy: -99.181314 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 9.486 (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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -393.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.385728 (E_RNA) where: Base-Base interactions energy: -282.118 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.513 local terms energy: -122.754797 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 11.872 (S_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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -482.777264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.777264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.889724 (E_RNA) where: Base-Base interactions energy: -357.593 where: short stacking energy: -132.910 Base-Backbone interact. energy: 0.062 local terms energy: -131.358854 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -447.139955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.139955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.340548 (E_RNA) where: Base-Base interactions energy: -325.572 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.367 local terms energy: -134.400884 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 13.201 (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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -477.923598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.923598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.698549 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.723 local terms energy: -133.780690 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -504.758250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.758250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422750 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.093 local terms energy: -137.956155 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -418.925083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.925083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.738798 (E_RNA) where: Base-Base interactions energy: -308.165 where: short stacking energy: -107.600 Base-Backbone interact. energy: -0.034 local terms energy: -116.539156 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 5.814 (S_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: 15 Temperature: 1.300000 Total energy: -380.131792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998190 (E_RNA) where: Base-Base interactions energy: -276.807 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.798 local terms energy: -113.393307 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038957 (E_RNA) where: Base-Base interactions energy: -295.203 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.227 local terms energy: -116.608746 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -527.726057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.726057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817080 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -138.809 Base-Backbone interact. energy: -0.206 local terms energy: -146.593681 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.091 (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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -472.777879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.777879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.543881 (E_RNA) where: Base-Base interactions energy: -356.147 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.633 local terms energy: -124.015584 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -498.571446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.571446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930108 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -143.467 Base-Backbone interact. energy: 0.107 local terms energy: -130.074876 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -443.781553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.781553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.215981 (E_RNA) where: Base-Base interactions energy: -322.767 where: short stacking energy: -127.559 Base-Backbone interact. energy: -1.153 local terms energy: -131.296233 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 11.434 (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: 16 Temperature: 1.200000 Total energy: -487.778414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.778414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.670851 (E_RNA) where: Base-Base interactions energy: -358.916 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.166 local terms energy: -132.589211 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 3.892 (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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -415.169122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.169122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.409141 (E_RNA) where: Base-Base interactions energy: -313.432 where: short stacking energy: -124.613 Base-Backbone interact. energy: -0.257 local terms energy: -113.917793 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 12.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -404.557922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.557922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.085368 (E_RNA) where: Base-Base interactions energy: -291.980 where: short stacking energy: -112.248 Base-Backbone interact. energy: 0.526 local terms energy: -116.631515 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -339.168626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.168626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347157 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.182 local terms energy: -104.702151 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 14.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.913391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.716022 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.431 local terms energy: -139.480841 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -533.635558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.635558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823587 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.633 local terms energy: -141.777815 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 2.188 (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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -512.639128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.639128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.041559 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -137.174 Base-Backbone interact. energy: -1.242 local terms energy: -137.336416 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -474.821272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.821272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.580859 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.797 local terms energy: -124.357890 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -495.178655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.178655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.945871 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.824 local terms energy: -136.009278 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 4.767 (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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -430.817700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.817700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.023349 (E_RNA) where: Base-Base interactions energy: -308.011 where: short stacking energy: -109.490 Base-Backbone interact. energy: -0.999 local terms energy: -132.013836 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -425.013268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.048434 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -113.279 Base-Backbone interact. energy: 1.400 local terms energy: -126.715287 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 17.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -391.227788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.227788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165087 (E_RNA) where: Base-Base interactions energy: -284.117 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.110 local terms energy: -111.938319 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -290.692962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.692962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.386752 (E_RNA) where: Base-Base interactions energy: -215.105 where: short stacking energy: -91.238 Base-Backbone interact. energy: 0.049 local terms energy: -104.654135 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 28.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -565.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857254 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.914 local terms energy: -144.591150 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.133253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031217 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -151.240 Base-Backbone interact. energy: -0.468 local terms energy: -148.554675 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -42.548 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.030986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.030986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.857180 (E_RNA) where: Base-Base interactions energy: -372.803 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.276 local terms energy: -152.778529 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -507.975223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.975223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.321292 (E_RNA) where: Base-Base interactions energy: -368.970 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.197 local terms energy: -142.154431 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -499.390790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.843638 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.193 local terms energy: -143.833844 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 4.453 (S_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: 18 Temperature: 1.150000 Total energy: -470.012233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.012233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.544525 (E_RNA) where: Base-Base interactions energy: -349.258 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.288 local terms energy: -132.769630 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -423.275898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.275898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.861356 (E_RNA) where: Base-Base interactions energy: -305.106 where: short stacking energy: -113.047 Base-Backbone interact. energy: -1.013 local terms energy: -122.741713 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -414.815557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.815557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.180996 (E_RNA) where: Base-Base interactions energy: -315.223 where: short stacking energy: -125.492 Base-Backbone interact. energy: -1.043 local terms energy: -108.914933 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -406.013211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.013211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.446094 (E_RNA) where: Base-Base interactions energy: -307.789 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.764 local terms energy: -111.892420 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 14.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -323.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.578596 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -91.180 Base-Backbone interact. energy: -1.234 local terms energy: -110.481809 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 24.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -583.762920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052867 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.143 local terms energy: -153.748720 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -46.447 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: 19 Temperature: 0.950000 Total energy: -522.812609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175886 (E_RNA) where: Base-Base interactions energy: -383.990 where: short stacking energy: -144.364 Base-Backbone interact. energy: -1.204 local terms energy: -140.981568 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 3.363 (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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -537.682672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058138 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.814 local terms energy: -148.317547 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 6.375 (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: 19 Temperature: 1.050000 Total energy: -508.027234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.027234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.464390 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -143.369 Base-Backbone interact. energy: 0.850 local terms energy: -142.357427 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -513.204674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.204674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.786872 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.534 local terms energy: -148.007268 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -478.706152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.706152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.883271 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.582 local terms energy: -133.918044 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -422.617442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.617442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.699112 (E_RNA) where: Base-Base interactions energy: -314.141 where: short stacking energy: -113.054 Base-Backbone interact. energy: 8.131 local terms energy: -123.688898 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -420.618127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.618127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.267210 (E_RNA) where: Base-Base interactions energy: -316.016 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.162 local terms energy: -117.089261 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 12.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -405.993563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.993563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.413545 (E_RNA) where: Base-Base interactions energy: -299.097 where: short stacking energy: -103.591 Base-Backbone interact. energy: -1.185 local terms energy: -112.131458 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -330.149884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969033 (E_RNA) where: Base-Base interactions energy: -244.526 where: short stacking energy: -90.080 Base-Backbone interact. energy: 0.490 local terms energy: -102.932518 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 16.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -571.720419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884045 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.160 local terms energy: -150.075541 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -536.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.932956 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -145.656 Base-Backbone interact. energy: -1.022 local terms energy: -146.658749 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 2.293 (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: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -532.633551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.166231 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.316 local terms energy: -138.987161 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -508.903640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.903640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386753 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -143.805 Base-Backbone interact. energy: -0.356 local terms energy: -142.116415 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -512.575959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.575959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.433901 (E_RNA) where: Base-Base interactions energy: -378.457 where: short stacking energy: -148.686 Base-Backbone interact. energy: 0.500 local terms energy: -139.476187 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -483.660006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.660006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.226206 (E_RNA) where: Base-Base interactions energy: -345.399 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.808 local terms energy: -143.018390 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 5.566 (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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -445.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.094412 (E_RNA) where: Base-Base interactions energy: -327.101 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.302 local terms energy: -124.691144 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -428.208927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.208927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071809 (E_RNA) where: Base-Base interactions energy: -317.839 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.633 local terms energy: -113.600090 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -393.061019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.061019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.572200 (E_RNA) where: Base-Base interactions energy: -289.555 where: short stacking energy: -105.974 Base-Backbone interact. energy: 1.320 local terms energy: -112.336882 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -342.396788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.665553 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -87.342 Base-Backbone interact. energy: -1.342 local terms energy: -88.530383 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -580.877588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379200 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.126 local terms energy: -151.219354 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -45.960 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -536.282897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.282897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.682905 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -143.385 Base-Backbone interact. energy: -1.296 local terms energy: -143.144230 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -530.097579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.097579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.176786 (E_RNA) where: Base-Base interactions energy: -383.421 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.722 local terms energy: -148.033298 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -522.926023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.926023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.961850 (E_RNA) where: Base-Base interactions energy: -384.145 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.475 local terms energy: -141.341798 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 3.036 (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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -512.951310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.412302 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.753 local terms energy: -130.653182 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -465.670526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.670526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220344 (E_RNA) where: Base-Base interactions energy: -333.931 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.418 local terms energy: -134.871398 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -483.712407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.712407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123595 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.668 local terms energy: -133.081234 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -427.481076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.481076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.839390 (E_RNA) where: Base-Base interactions energy: -323.555 where: short stacking energy: -117.270 Base-Backbone interact. energy: 3.810 local terms energy: -115.095150 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 7.358 (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: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -382.079964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.079964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137198 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -91.054 Base-Backbone interact. energy: 0.106 local terms energy: -118.958911 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -301.816418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.816418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.878923 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -82.812 Base-Backbone interact. energy: -1.742 local terms energy: -107.164291 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 22.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -586.213738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.213738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381465 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.501 local terms energy: -147.972054 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -544.791526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.791526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.609690 (E_RNA) where: Base-Base interactions energy: -402.461 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.179 local terms energy: -143.970460 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -534.843027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.861169 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -150.347 Base-Backbone interact. energy: -1.211 local terms energy: -143.261446 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -528.815389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.815389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514768 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.783 local terms energy: -140.538083 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -515.463022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.463022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.186872 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -148.263 Base-Backbone interact. energy: -2.337 local terms energy: -139.472469 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 4.724 (S_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: 22 Temperature: 1.150000 Total energy: -464.264936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.485964 (E_RNA) where: Base-Base interactions energy: -341.100 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.857 local terms energy: -128.529005 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 6.221 (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: 22 Temperature: 1.200000 Total energy: -487.453843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.453843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.997029 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.409 local terms energy: -131.545936 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -401.916479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.916479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.374713 (E_RNA) where: Base-Base interactions energy: -299.860 where: short stacking energy: -106.127 Base-Backbone interact. energy: -0.620 local terms energy: -108.894127 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -402.723774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.723774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.128398 (E_RNA) where: Base-Base interactions energy: -308.775 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.577 local terms energy: -98.777185 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -354.004571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.004571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.179693 (E_RNA) where: Base-Base interactions energy: -259.113 where: short stacking energy: -104.937 Base-Backbone interact. energy: 0.234 local terms energy: -115.300786 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 20.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -591.658009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131625 (E_RNA) where: Base-Base interactions energy: -438.657 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.317 local terms energy: -153.157938 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -46.044 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -549.242130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180008 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -148.084 Base-Backbone interact. energy: -1.142 local terms energy: -150.239713 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -546.746287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323654 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.171 local terms energy: -150.359639 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -515.400731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.219312 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -138.183 Base-Backbone interact. energy: -1.202 local terms energy: -142.507586 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -535.663720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.660050 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -148.387 Base-Backbone interact. energy: 0.165 local terms energy: -153.728554 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 2.996 (S_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: 23 Temperature: 1.150000 Total energy: -501.895104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.125776 (E_RNA) where: Base-Base interactions energy: -361.714 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.540 local terms energy: -142.872277 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -438.319065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.319065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.349670 (E_RNA) where: Base-Base interactions energy: -321.443 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.661 local terms energy: -124.245795 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -417.925922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.925922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.307767 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.196 local terms energy: -120.009015 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -409.648841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.553594 (E_RNA) where: Base-Base interactions energy: -307.854 where: short stacking energy: -112.681 Base-Backbone interact. energy: 2.188 local terms energy: -109.887819 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 5.905 (S_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: -380.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.219964 (E_RNA) where: Base-Base interactions energy: -284.688 where: short stacking energy: -104.841 Base-Backbone interact. energy: 0.582 local terms energy: -105.113596 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -578.696156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919595 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.712 local terms energy: -151.680487 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -549.002776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690809 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.469 local terms energy: -151.318155 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -41.652 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -542.298088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.298088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012293 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.217 local terms energy: -144.492673 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -521.527306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.527306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.611157 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -144.981 Base-Backbone interact. energy: 0.611 local terms energy: -142.664674 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 3.084 (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: 24 Temperature: 1.100000 Total energy: -520.826224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.826224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.170608 (E_RNA) where: Base-Base interactions energy: -387.614 where: short stacking energy: -145.630 Base-Backbone interact. energy: 0.347 local terms energy: -138.365871 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -520.594103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.594103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.501695 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -146.687 Base-Backbone interact. energy: -1.497 local terms energy: -135.601371 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -36.890 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: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -420.265319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.265319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.198614 (E_RNA) where: Base-Base interactions energy: -310.001 where: short stacking energy: -108.691 Base-Backbone interact. energy: -0.060 local terms energy: -118.137689 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -31.682 Dist. restrs. and SS energy: 7.933 (S_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: 24 Temperature: 1.250000 Total energy: -423.094484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.094484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.953094 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -122.173 Base-Backbone interact. energy: -0.972 local terms energy: -125.632426 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -428.731654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.731654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.435849 (E_RNA) where: Base-Base interactions energy: -325.975 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.202 local terms energy: -108.440684 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.704 (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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -380.815497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.815497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.167256 (E_RNA) where: Base-Base interactions energy: -266.909 where: short stacking energy: -106.196 Base-Backbone interact. energy: -0.769 local terms energy: -122.489094 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 9.352 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -581.747835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949325 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.594 local terms energy: -148.888648 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -555.699079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.699079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332879 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.150 local terms energy: -142.762072 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -527.324822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.324822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.911639 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -151.564 Base-Backbone interact. energy: 0.257 local terms energy: -129.567465 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 4.587 (S_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: 25 Temperature: 1.050000 Total energy: -516.433766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.117793 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -140.377 Base-Backbone interact. energy: -1.031 local terms energy: -140.289379 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 3.684 (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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -505.220397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.220397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.134516 (E_RNA) where: Base-Base interactions energy: -371.108 where: short stacking energy: -143.687 Base-Backbone interact. energy: 0.756 local terms energy: -140.782067 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 5.914 (S_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: -520.416259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.416259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.763048 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.718 local terms energy: -131.334832 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -433.456003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.456003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.249664 (E_RNA) where: Base-Base interactions energy: -318.899 where: short stacking energy: -112.698 Base-Backbone interact. energy: -1.290 local terms energy: -118.060429 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -435.278891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.278891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.066652 (E_RNA) where: Base-Base interactions energy: -316.263 where: short stacking energy: -119.810 Base-Backbone interact. energy: 0.497 local terms energy: -126.546870 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -426.330854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.330854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.036223 (E_RNA) where: Base-Base interactions energy: -327.110 where: short stacking energy: -121.933 Base-Backbone interact. energy: 0.812 local terms energy: -107.738175 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -378.774911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.774911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.425033 (E_RNA) where: Base-Base interactions energy: -290.402 where: short stacking energy: -94.114 Base-Backbone interact. energy: -1.317 local terms energy: -97.706270 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -561.244755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718338 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.393 local terms energy: -151.899777 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -42.655 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -576.177468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366038 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.102 local terms energy: -156.815335 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -45.702 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -532.124012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.124012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.589203 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.598 local terms energy: -146.257918 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -542.606935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.606935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.613155 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -156.205 Base-Backbone interact. energy: 1.405 local terms energy: -142.415418 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -515.773293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.031621 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -143.235 Base-Backbone interact. energy: -1.531 local terms energy: -137.531873 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -498.450183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.450183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.093054 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -134.220 Base-Backbone interact. energy: -1.673 local terms energy: -137.012347 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -449.807043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.807043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.469723 (E_RNA) where: Base-Base interactions energy: -339.470 where: short stacking energy: -121.088 Base-Backbone interact. energy: -0.460 local terms energy: -116.539966 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -426.458419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.458419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.239515 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -119.831 Base-Backbone interact. energy: -0.479 local terms energy: -115.451950 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -433.007936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.007936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.204083 (E_RNA) where: Base-Base interactions energy: -325.197 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.569 local terms energy: -114.437796 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -365.147273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.147273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.120350 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -91.776 Base-Backbone interact. energy: -1.606 local terms energy: -111.656403 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 6.973 (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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -576.836301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256763 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.084 local terms energy: -155.583820 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -582.194310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368021 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.059 local terms energy: -157.016710 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -44.393 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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -532.803382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.803382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324625 (E_RNA) where: Base-Base interactions energy: -391.743 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.331 local terms energy: -145.250861 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -536.770579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.807410 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.749 local terms energy: -130.730337 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -532.023211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853329 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.044 local terms energy: -134.820654 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -42.081 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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -491.688091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.045182 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -136.279 Base-Backbone interact. energy: -0.698 local terms energy: -121.935454 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -447.134856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.134856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.175559 (E_RNA) where: Base-Base interactions energy: -335.451 where: short stacking energy: -125.507 Base-Backbone interact. energy: -0.446 local terms energy: -115.278505 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -441.427215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.427215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.167037 (E_RNA) where: Base-Base interactions energy: -326.412 where: short stacking energy: -123.472 Base-Backbone interact. energy: -0.627 local terms energy: -124.128102 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -421.971452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.971452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.332246 (E_RNA) where: Base-Base interactions energy: -304.297 where: short stacking energy: -108.995 Base-Backbone interact. energy: -0.211 local terms energy: -122.824437 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -364.752281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.752281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.610319 (E_RNA) where: Base-Base interactions energy: -265.497 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.226 local terms energy: -106.825852 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -579.805736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.896851 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.162 local terms energy: -157.401139 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -46.310 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: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -571.924632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.924632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.971215 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.120 local terms energy: -149.763660 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -531.246832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.511852 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.392 local terms energy: -137.300496 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -545.215438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891872 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -147.072 Base-Backbone interact. energy: -1.622 local terms energy: -148.428329 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -549.959858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.959858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271757 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -162.504 Base-Backbone interact. energy: 1.778 local terms energy: -136.912137 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -40.501 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: 28 Temperature: 1.150000 Total energy: -494.933110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.933110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.582651 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -135.621 Base-Backbone interact. energy: -1.047 local terms energy: -131.306634 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -439.597306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.597306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.200861 (E_RNA) where: Base-Base interactions energy: -324.385 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.922 local terms energy: -116.894391 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -433.875395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.875395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.989540 (E_RNA) where: Base-Base interactions energy: -316.177 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.769 local terms energy: -128.043808 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -380.784562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.974040 (E_RNA) where: Base-Base interactions energy: -285.276 where: short stacking energy: -101.368 Base-Backbone interact. energy: 4.736 local terms energy: -105.434252 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 5.189 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -402.941118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.941118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.867473 (E_RNA) where: Base-Base interactions energy: -298.127 where: short stacking energy: -120.682 Base-Backbone interact. energy: -0.042 local terms energy: -110.697681 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -587.093326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342326 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.077 local terms energy: -154.305003 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -539.199086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.701691 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.226 local terms energy: -151.246659 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -563.080546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077776 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -164.487 Base-Backbone interact. energy: 0.291 local terms energy: -153.845854 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -552.142787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.142787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481814 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -154.948 Base-Backbone interact. energy: 0.116 local terms energy: -147.064606 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 1.339 (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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -532.514967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600445 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -151.533 Base-Backbone interact. energy: -1.929 local terms energy: -137.881704 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 5.085 (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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -495.923115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.773038 (E_RNA) where: Base-Base interactions energy: -363.511 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.740 local terms energy: -136.521928 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 4.850 (S_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: 29 Temperature: 1.200000 Total energy: -414.713744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.713744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.664647 (E_RNA) where: Base-Base interactions energy: -308.230 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.450 local terms energy: -109.984298 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -435.730228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.730228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.563757 (E_RNA) where: Base-Base interactions energy: -309.220 where: short stacking energy: -109.652 Base-Backbone interact. energy: -0.632 local terms energy: -133.711826 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -369.468422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.468422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.020373 (E_RNA) where: Base-Base interactions energy: -257.354 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.271 local terms energy: -119.395624 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 7.552 (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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -477.210794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.210794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.307975 (E_RNA) where: Base-Base interactions energy: -357.358 where: short stacking energy: -136.823 Base-Backbone interact. energy: 0.541 local terms energy: -123.490690 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 3.097 (S_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: 30 Temperature: 0.900000 Total energy: -586.845717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.845717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990357 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.403 local terms energy: -155.974821 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -537.539550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.977073 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.443 local terms energy: -151.148889 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -566.521037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403092 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.199 local terms energy: -152.245907 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -555.624847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332041 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.791 local terms energy: -133.064097 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -522.292645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.429433 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -143.734 Base-Backbone interact. energy: 0.385 local terms energy: -137.648514 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 2.137 (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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -494.649330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496767 (E_RNA) where: Base-Base interactions energy: -362.355 where: short stacking energy: -137.868 Base-Backbone interact. energy: -0.314 local terms energy: -133.827855 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -433.210043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.210043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.677550 (E_RNA) where: Base-Base interactions energy: -330.871 where: short stacking energy: -126.748 Base-Backbone interact. energy: -0.807 local terms energy: -113.999782 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 12.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -443.222127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.222127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.643716 (E_RNA) where: Base-Base interactions energy: -325.613 where: short stacking energy: -115.204 Base-Backbone interact. energy: -1.294 local terms energy: -122.737478 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 6.422 (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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -486.518852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.518852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.257741 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.007 local terms energy: -122.749969 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -349.410162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.410162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.936549 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.516 local terms energy: -110.312660 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 9.526 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -588.168780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.168780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.986313 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.068 local terms energy: -156.145044 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -43.583 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -562.064825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693746 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.311 local terms energy: -155.425999 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 1.629 (S_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: 31 Temperature: 1.000000 Total energy: -538.227755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.227755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005568 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.285 local terms energy: -142.672903 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -581.601042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.848631 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.366 local terms energy: -155.095837 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -537.782294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.124807 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.565 local terms energy: -142.863233 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -44.808 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -529.592692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064224 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.459 local terms energy: -144.370552 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -442.791052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.791052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.851501 (E_RNA) where: Base-Base interactions energy: -322.534 where: short stacking energy: -120.093 Base-Backbone interact. energy: 1.204 local terms energy: -131.521954 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -495.362722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.362722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867169 (E_RNA) where: Base-Base interactions energy: -365.940 where: short stacking energy: -133.810 Base-Backbone interact. energy: -0.008 local terms energy: -131.919414 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -423.380786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.380786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.042708 (E_RNA) where: Base-Base interactions energy: -303.259 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.450 local terms energy: -127.333593 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -340.602025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.602025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.938624 (E_RNA) where: Base-Base interactions energy: -242.021 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.807 local terms energy: -114.371925 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 16.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -580.008779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.008779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220782 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.063 local terms energy: -152.852852 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -45.649 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -558.850483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744866 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.327 local terms energy: -145.521208 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 2.894 (S_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: -574.625956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194734 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.394 local terms energy: -149.344041 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -44.905 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -527.986435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.633865 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.039 local terms energy: -120.493896 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -39.889 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -557.880308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563074 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.003 local terms energy: -140.656106 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -40.122 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: 32 Temperature: 1.150000 Total energy: -547.398118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.398118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.604504 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.431 local terms energy: -137.251666 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -43.862 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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -495.010442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.010442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.775307 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.048 local terms energy: -127.833636 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -435.692987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.692987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.909592 (E_RNA) where: Base-Base interactions energy: -320.744 where: short stacking energy: -117.999 Base-Backbone interact. energy: -1.423 local terms energy: -121.742891 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 8.217 (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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -414.901790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.901790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.466193 (E_RNA) where: Base-Base interactions energy: -314.869 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.367 local terms energy: -108.230321 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -337.808941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.808941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.410655 (E_RNA) where: Base-Base interactions energy: -242.441 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.874 local terms energy: -108.094885 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 13.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -578.363068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.363068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764448 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.027 local terms energy: -160.144219 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -578.241438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774566 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -165.133 Base-Backbone interact. energy: -1.206 local terms energy: -147.978687 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -549.198278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.198278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.279845 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.545 local terms energy: -138.322968 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -572.770087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162205 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.293 local terms energy: -155.497309 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -525.765931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.765931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.283484 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.085 local terms energy: -134.158016 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -555.327307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.713918 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.338 local terms energy: -141.283609 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -500.385935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.385935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.567979 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -143.151 Base-Backbone interact. energy: -0.181 local terms energy: -123.272418 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 2.182 (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: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -465.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.807178 (E_RNA) where: Base-Base interactions energy: -342.610 where: short stacking energy: -131.871 Base-Backbone interact. energy: -1.452 local terms energy: -131.745838 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 10.198 (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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -389.616685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.616685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.057999 (E_RNA) where: Base-Base interactions energy: -293.866 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.132 local terms energy: -104.060433 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 8.441 (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: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -321.788735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.788735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.194948 (E_RNA) where: Base-Base interactions energy: -236.455 where: short stacking energy: -89.039 Base-Backbone interact. energy: -0.389 local terms energy: -104.351137 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 19.406 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -585.699754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900347 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.052 local terms energy: -158.960974 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.080 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -577.532742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813574 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.473 local terms energy: -157.015788 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -42.793 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: 34 Temperature: 1.000000 Total energy: -579.224429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104329 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.005 local terms energy: -153.874840 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -545.888695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445566 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.613 local terms energy: -143.464104 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -559.222935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.418782 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.244 local terms energy: -139.814364 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -44.412 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: 34 Temperature: 1.150000 Total energy: -526.297728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.297728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.660035 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.173 local terms energy: -142.383736 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -509.603938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.687099 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -143.141 Base-Backbone interact. energy: 0.689 local terms energy: -125.985288 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -466.644829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.644829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.264298 (E_RNA) where: Base-Base interactions energy: -348.176 where: short stacking energy: -129.502 Base-Backbone interact. energy: -1.669 local terms energy: -123.419608 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -400.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.726696 (E_RNA) where: Base-Base interactions energy: -295.134 where: short stacking energy: -118.688 Base-Backbone interact. energy: 4.161 local terms energy: -117.753994 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -303.524822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.924406 (E_RNA) where: Base-Base interactions energy: -244.013 where: short stacking energy: -99.689 Base-Backbone interact. energy: 5.991 local terms energy: -90.902037 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 25.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -587.275695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456129 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -164.124 Base-Backbone interact. energy: -1.369 local terms energy: -148.048366 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -44.020 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: 35 Temperature: 0.950000 Total energy: -592.996424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399219 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.087 local terms energy: -158.019735 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.139 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -576.689141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749025 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.367 local terms energy: -150.793940 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -566.556210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714820 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.272 local terms energy: -148.785429 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -555.552733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735230 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.025 local terms energy: -147.972736 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -42.525 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -514.588155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.588155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.239767 (E_RNA) where: Base-Base interactions energy: -370.889 where: short stacking energy: -137.704 Base-Backbone interact. energy: 2.733 local terms energy: -149.083745 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 2.652 (S_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: 35 Temperature: 1.200000 Total energy: -511.475069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.475069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634939 (E_RNA) where: Base-Base interactions energy: -378.660 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.184 local terms energy: -137.955055 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -454.397938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.397938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501083 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -126.045 Base-Backbone interact. energy: -1.048 local terms energy: -131.909993 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 16.103 (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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -378.854432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.854432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.844494 (E_RNA) where: Base-Base interactions energy: -276.869 where: short stacking energy: -102.317 Base-Backbone interact. energy: -2.281 local terms energy: -107.694261 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -321.645163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.645163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.944112 (E_RNA) where: Base-Base interactions energy: -231.165 where: short stacking energy: -75.518 Base-Backbone interact. energy: 2.300 local terms energy: -102.078959 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 9.299 (S_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: 36 Temperature: 0.900000 Total energy: -593.252530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386346 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.099 local terms energy: -163.596361 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -46.754 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: 36 Temperature: 0.950000 Total energy: -588.380896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.380896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610870 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -167.110 Base-Backbone interact. energy: -1.143 local terms energy: -157.201331 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -46.597 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -569.134601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474298 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.005 local terms energy: -159.063204 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -560.356540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.356540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.776500 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.418 local terms energy: -146.041729 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -543.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912691 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.589 local terms energy: -134.578038 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -516.265033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.265033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.089114 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -143.378 Base-Backbone interact. energy: 0.266 local terms energy: -136.455638 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -472.190148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.276488 (E_RNA) where: Base-Base interactions energy: -340.474 where: short stacking energy: -129.982 Base-Backbone interact. energy: 4.628 local terms energy: -145.430225 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -515.363675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.363675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.023487 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.250 local terms energy: -133.498592 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -381.714131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.714131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.034269 (E_RNA) where: Base-Base interactions energy: -277.341 where: short stacking energy: -106.626 Base-Backbone interact. energy: -1.272 local terms energy: -113.488218 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -323.602655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.602655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.009499 (E_RNA) where: Base-Base interactions energy: -229.259 where: short stacking energy: -73.034 Base-Backbone interact. energy: 1.787 local terms energy: -104.546419 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -593.092358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.092358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430625 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.063 local terms energy: -153.566933 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -585.467109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871584 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.719 local terms energy: -148.561605 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -570.230085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393181 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.296 local terms energy: -159.434120 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -570.607591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869938 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.608 local terms energy: -157.141521 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -552.138814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.138814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514568 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.298 local terms energy: -140.029547 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -43.319 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -509.462571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.462571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192165 (E_RNA) where: Base-Base interactions energy: -376.621 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.049 local terms energy: -134.522745 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -461.937208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.904575 (E_RNA) where: Base-Base interactions energy: -333.555 where: short stacking energy: -124.314 Base-Backbone interact. energy: -1.206 local terms energy: -135.143785 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -510.711538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.535764 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.080 local terms energy: -128.564970 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -343.534102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.534102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.887336 (E_RNA) where: Base-Base interactions energy: -256.510 where: short stacking energy: -92.913 Base-Backbone interact. energy: 2.433 local terms energy: -103.809910 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 14.353 (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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -363.552501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.552501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.694838 (E_RNA) where: Base-Base interactions energy: -253.625 where: short stacking energy: -89.673 Base-Backbone interact. energy: 0.982 local terms energy: -115.051513 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -597.001879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.092370 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.025 local terms energy: -160.402777 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.325 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: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -590.448515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.448515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603934 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.330 local terms energy: -160.471748 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -576.681827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297932 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -156.344 Base-Backbone interact. energy: 0.487 local terms energy: -152.924930 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.180 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -568.429663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701080 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.015 local terms energy: -142.757287 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -508.829407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421180 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -136.185 Base-Backbone interact. energy: 0.009 local terms energy: -135.313319 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -543.756340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.567825 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.883 local terms energy: -136.205434 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -537.555882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.555882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.001410 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.275 local terms energy: -139.991119 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -451.427132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.427132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.582719 (E_RNA) where: Base-Base interactions energy: -337.363 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.564 local terms energy: -122.656169 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 9.156 (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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -355.369872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.369872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.153943 (E_RNA) where: Base-Base interactions energy: -259.453 where: short stacking energy: -89.341 Base-Backbone interact. energy: 4.935 local terms energy: -105.636387 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -344.891511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.891511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.155393 (E_RNA) where: Base-Base interactions energy: -251.327 where: short stacking energy: -85.856 Base-Backbone interact. energy: 0.056 local terms energy: -104.884191 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 11.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -604.764255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.764255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860120 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.032 local terms energy: -163.864328 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -577.720398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.720398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.793546 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.482 local terms energy: -148.379117 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -46.859 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -577.521583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897734 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.195 local terms energy: -163.642848 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -573.005288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161711 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.006 local terms energy: -161.857322 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -520.598168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.598168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.855640 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.549 local terms energy: -141.001311 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 1.257 (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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -553.724385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951030 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.334 local terms energy: -137.645350 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -45.236 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -542.348815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750093 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.080 local terms energy: -148.764568 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.401 (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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -454.826682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.826682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.383422 (E_RNA) where: Base-Base interactions energy: -342.046 where: short stacking energy: -133.702 Base-Backbone interact. energy: -1.410 local terms energy: -119.927932 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 8.557 (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: 39 Temperature: 1.300000 Total energy: -370.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.484106 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -103.445 Base-Backbone interact. energy: -0.808 local terms energy: -111.424531 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -363.735620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.735620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.574826 (E_RNA) where: Base-Base interactions energy: -277.774 where: short stacking energy: -90.812 Base-Backbone interact. energy: 0.846 local terms energy: -93.647099 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -604.345573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.345573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611973 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.135 local terms energy: -162.815068 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -579.938276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051239 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.140 local terms energy: -155.736313 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -46.919 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -580.509294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.509294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917855 (E_RNA) where: Base-Base interactions energy: -428.661 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.290 local terms energy: -151.966344 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -43.551 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -563.230193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.230193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725601 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.004 local terms energy: -142.372540 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -564.991866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249732 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.264 local terms energy: -141.754002 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -500.334802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.334802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.100027 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -143.632 Base-Backbone interact. energy: -0.014 local terms energy: -132.677365 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -536.182718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.182718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231002 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.276 local terms energy: -141.011091 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -448.038266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.038266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.244955 (E_RNA) where: Base-Base interactions energy: -337.573 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.801 local terms energy: -116.871245 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -350.875064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.875064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301213 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -96.595 Base-Backbone interact. energy: 2.051 local terms energy: -104.396205 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -345.450874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.450874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.206466 (E_RNA) where: Base-Base interactions energy: -252.481 where: short stacking energy: -97.596 Base-Backbone interact. energy: 0.001 local terms energy: -106.725795 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 13.756 (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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.086784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.435514 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -170.007960 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -594.113499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174897 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.800 local terms energy: -161.630331 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.263064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665233 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.408 local terms energy: -156.762338 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -567.261552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.261552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.600429 (E_RNA) where: Base-Base interactions energy: -406.026 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.037 local terms energy: -161.537971 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -579.193641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383234 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.001 local terms energy: -153.324584 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -547.912301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344067 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.418 local terms energy: -141.217603 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -45.945 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -496.877025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.877025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.018460 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.422 local terms energy: -117.748709 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -439.192053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.192053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.975328 (E_RNA) where: Base-Base interactions energy: -333.667 where: short stacking energy: -128.382 Base-Backbone interact. energy: -1.534 local terms energy: -110.774816 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -348.669982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.669982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.209807 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -86.410 Base-Backbone interact. energy: 0.697 local terms energy: -108.757308 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -350.015073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.015073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.752015 (E_RNA) where: Base-Base interactions energy: -267.966 where: short stacking energy: -104.408 Base-Backbone interact. energy: 5.992 local terms energy: -99.778238 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 11.737 (S_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: 42 Temperature: 0.900000 Total energy: -614.531114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.531114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.864015 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -178.471 Base-Backbone interact. energy: -0.001 local terms energy: -166.622967 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -591.531854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.743191 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.579 local terms energy: -162.655058 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -579.818248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.987266 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.160 local terms energy: -143.245086 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -567.677779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.677779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.164895 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.141 local terms energy: -150.085797 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -571.120902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409641 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.658 local terms energy: -145.789225 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -549.973651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.367829 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.024 local terms energy: -139.903788 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -493.676120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.676120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.120324 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -138.268 Base-Backbone interact. energy: 3.063 local terms energy: -128.427644 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -449.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.028920 (E_RNA) where: Base-Base interactions energy: -337.594 where: short stacking energy: -124.743 Base-Backbone interact. energy: 0.381 local terms energy: -117.816444 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -389.038109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.038109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.172834 (E_RNA) where: Base-Base interactions energy: -297.448 where: short stacking energy: -106.041 Base-Backbone interact. energy: 2.485 local terms energy: -106.209980 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 12.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -338.138480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.138480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.667408 (E_RNA) where: Base-Base interactions energy: -249.361 where: short stacking energy: -94.734 Base-Backbone interact. energy: 1.279 local terms energy: -108.585598 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 18.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -613.015442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.015442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.093050 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -174.477 Base-Backbone interact. energy: -0.000 local terms energy: -166.136694 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.344 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -586.118353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608350 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.881 local terms energy: -156.969353 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -578.851603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256131 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.200 local terms energy: -155.382794 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.785 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -589.230378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507826 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.106 local terms energy: -154.138220 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -557.716802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084384 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.269 local terms energy: -138.259899 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -560.536001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795209 (E_RNA) where: Base-Base interactions energy: -403.034 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.256 local terms energy: -157.504620 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -490.914546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.914546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.404471 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.786 local terms energy: -127.268580 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 3.490 (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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -462.573595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.573595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.826572 (E_RNA) where: Base-Base interactions energy: -347.322 where: short stacking energy: -132.460 Base-Backbone interact. energy: 0.726 local terms energy: -123.230954 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -358.918211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.918211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.969440 (E_RNA) where: Base-Base interactions energy: -286.906 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.442 local terms energy: -86.621076 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 15.051 (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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -360.368204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.368204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.507627 (E_RNA) where: Base-Base interactions energy: -276.711 where: short stacking energy: -93.628 Base-Backbone interact. energy: -0.488 local terms energy: -97.308340 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 14.139 (S_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: 44 Temperature: 0.900000 Total energy: -597.998095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169139 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.743 local terms energy: -165.291539 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -603.833777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055062 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.588 local terms energy: -169.389485 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -593.607932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.607932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735381 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.033 local terms energy: -164.408319 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.508 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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -585.277911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.277911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314960 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.201 local terms energy: -160.715915 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.656 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -556.116929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407768 (E_RNA) where: Base-Base interactions energy: -407.338 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.273 local terms energy: -149.139943 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -559.100919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.163175 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -152.571 Base-Backbone interact. energy: 2.973 local terms energy: -140.121676 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -47.578 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -487.680691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.680691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.455093 (E_RNA) where: Base-Base interactions energy: -360.732 where: short stacking energy: -128.305 Base-Backbone interact. energy: 2.507 local terms energy: -130.230139 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -466.335709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.335709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.415375 (E_RNA) where: Base-Base interactions energy: -353.965 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.561 local terms energy: -120.889417 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 9.080 (S_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: 44 Temperature: 1.300000 Total energy: -386.156128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.156128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.537610 (E_RNA) where: Base-Base interactions energy: -272.291 where: short stacking energy: -106.476 Base-Backbone interact. energy: -1.286 local terms energy: -121.960707 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -352.278060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.278060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.379506 (E_RNA) where: Base-Base interactions energy: -264.962 where: short stacking energy: -107.464 Base-Backbone interact. energy: 1.958 local terms energy: -106.375754 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 17.101 (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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -594.534789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682687 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.999 local terms energy: -158.284101 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -595.499654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.499654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628488 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.029 local terms energy: -161.112151 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.689 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -594.640114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690036 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.127 local terms energy: -165.304461 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -559.322839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839067 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.676 local terms energy: -140.866871 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -45.843 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -553.785990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.119002 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -152.099 Base-Backbone interact. energy: 0.912 local terms energy: -145.647625 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -557.597522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.597522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080870 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.357 local terms energy: -144.088945 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -47.065 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -498.867721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.867721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.906811 (E_RNA) where: Base-Base interactions energy: -364.429 where: short stacking energy: -134.172 Base-Backbone interact. energy: -0.848 local terms energy: -136.630118 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -460.127271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.127271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.430523 (E_RNA) where: Base-Base interactions energy: -342.532 where: short stacking energy: -128.104 Base-Backbone interact. energy: 4.232 local terms energy: -127.130503 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -367.145526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.145526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.278469 (E_RNA) where: Base-Base interactions energy: -276.044 where: short stacking energy: -114.350 Base-Backbone interact. energy: 0.730 local terms energy: -106.964012 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 15.133 (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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -327.046813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.046813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.420300 (E_RNA) where: Base-Base interactions energy: -237.399 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.299 local terms energy: -97.722983 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -610.881034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.881034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.269526 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.001 local terms energy: -169.485332 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -590.983828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027502 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.226 local terms energy: -162.727370 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -569.582217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.861796 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.336 local terms energy: -146.430558 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -45.021 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -591.871919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103488 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.001 local terms energy: -158.985011 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.925 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: 46 Temperature: 1.100000 Total energy: -565.531045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110384 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.320 local terms energy: -146.137358 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -44.626 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -570.297935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.866609 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.255 local terms energy: -149.217946 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -44.857 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -498.228577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.228577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.482563 (E_RNA) where: Base-Base interactions energy: -365.747 where: short stacking energy: -139.114 Base-Backbone interact. energy: 0.743 local terms energy: -137.479063 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -470.196629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.196629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.466263 (E_RNA) where: Base-Base interactions energy: -339.237 where: short stacking energy: -125.936 Base-Backbone interact. energy: -1.146 local terms energy: -136.082818 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -350.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.165222 (E_RNA) where: Base-Base interactions energy: -260.283 where: short stacking energy: -87.533 Base-Backbone interact. energy: -1.145 local terms energy: -97.737115 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -356.361204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.361204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.908470 (E_RNA) where: Base-Base interactions energy: -281.350 where: short stacking energy: -98.194 Base-Backbone interact. energy: 2.443 local terms energy: -95.001237 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 17.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -614.480344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.480344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.085581 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.001 local terms energy: -167.435798 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -579.322634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462700 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.474 local terms energy: -155.679537 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -45.833 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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -582.862006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.862006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057115 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -164.057 Base-Backbone interact. energy: -1.066 local terms energy: -148.483846 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -46.565 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -585.268278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.268278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.293174 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -160.545 Base-Backbone interact. energy: 0.742 local terms energy: -160.584296 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -562.168647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693652 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.678 local terms energy: -145.596630 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -45.781 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -557.775452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253702 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.228 local terms energy: -145.434273 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -496.819400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.001926 (E_RNA) where: Base-Base interactions energy: -380.941 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.323 local terms energy: -116.738533 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -467.894420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.894420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399837 (E_RNA) where: Base-Base interactions energy: -350.233 where: short stacking energy: -132.542 Base-Backbone interact. energy: -1.825 local terms energy: -125.341926 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 9.505 (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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -387.538181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.538181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.488732 (E_RNA) where: Base-Base interactions energy: -284.231 where: short stacking energy: -103.676 Base-Backbone interact. energy: -1.075 local terms energy: -108.182553 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -333.871912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.871912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.810686 (E_RNA) where: Base-Base interactions energy: -244.946 where: short stacking energy: -92.984 Base-Backbone interact. energy: -0.461 local terms energy: -106.404021 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 17.939 (S_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: 48 Temperature: 0.900000 Total energy: -609.321625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.321625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989568 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -177.160 Base-Backbone interact. energy: -0.001 local terms energy: -166.013893 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.219 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -584.410247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549217 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.380 local terms energy: -160.691912 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -45.219 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -602.933885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.933885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009764 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.043 local terms energy: -160.153217 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.975 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: 48 Temperature: 1.050000 Total energy: -572.177555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982791 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.220 local terms energy: -152.959236 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -572.232558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343494 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.017 local terms energy: -145.711369 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.421 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -549.108188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.108188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415530 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.722 local terms energy: -143.376284 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -489.631253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.631253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.820694 (E_RNA) where: Base-Base interactions energy: -362.614 where: short stacking energy: -137.357 Base-Backbone interact. energy: -1.151 local terms energy: -130.055523 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -37.252 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: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -466.664924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.664924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.031750 (E_RNA) where: Base-Base interactions energy: -351.582 where: short stacking energy: -137.336 Base-Backbone interact. energy: 5.484 local terms energy: -122.932999 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 2.367 (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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -384.182922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.399063 (E_RNA) where: Base-Base interactions energy: -276.375 where: short stacking energy: -95.918 Base-Backbone interact. energy: 0.767 local terms energy: -112.790961 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -344.408614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.408614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.923154 (E_RNA) where: Base-Base interactions energy: -257.849 where: short stacking energy: -89.757 Base-Backbone interact. energy: 2.751 local terms energy: -104.824791 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 15.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -610.617662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863228 (E_RNA) where: Base-Base interactions energy: -448.786 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.125 local terms energy: -161.952927 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.055 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -608.972987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.972987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.104980 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.000 local terms energy: -161.182224 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.079 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: 49 Temperature: 1.000000 Total energy: -573.263211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320401 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.288 local terms energy: -152.709001 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -570.881054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289122 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.180 local terms energy: -147.618744 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.351 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -564.125438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242730 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -156.353 Base-Backbone interact. energy: -1.037 local terms energy: -143.614163 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -546.792625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271373 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -152.450 Base-Backbone interact. energy: 0.318 local terms energy: -140.798354 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -46.685 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -486.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.675640 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -136.685 Base-Backbone interact. energy: 1.914 local terms energy: -121.671564 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 2.625 (S_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: 49 Temperature: 1.250000 Total energy: -490.107962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.288639 (E_RNA) where: Base-Base interactions energy: -367.325 where: short stacking energy: -136.070 Base-Backbone interact. energy: 1.172 local terms energy: -127.135516 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 3.181 (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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -398.773103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.773103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.335744 (E_RNA) where: Base-Base interactions energy: -295.697 where: short stacking energy: -110.889 Base-Backbone interact. energy: -1.951 local terms energy: -108.688127 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 7.563 (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: 49 Temperature: 1.350000 Total energy: -302.547110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.547110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.442950 (E_RNA) where: Base-Base interactions energy: -214.353 where: short stacking energy: -77.757 Base-Backbone interact. energy: 0.287 local terms energy: -103.377480 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 14.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.746854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.988168 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.004 local terms energy: -170.853608 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -51.551 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: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -602.547473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.547473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639346 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.001 local terms energy: -156.306418 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -574.917598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180149 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.148 local terms energy: -155.911803 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -43.478 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -580.274478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485068 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.010 local terms energy: -149.785075 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.628 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: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -545.003523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107366 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -152.763 Base-Backbone interact. energy: 1.582 local terms energy: -138.579766 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -563.160219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.160219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.260362 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.608 local terms energy: -156.527859 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -505.789190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.789190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.786089 (E_RNA) where: Base-Base interactions energy: -372.389 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.164 local terms energy: -135.233347 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -489.754114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.754114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352878 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -137.347 Base-Backbone interact. energy: 0.153 local terms energy: -131.473712 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -400.583261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.583261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.642996 (E_RNA) where: Base-Base interactions energy: -304.110 where: short stacking energy: -99.410 Base-Backbone interact. energy: 0.642 local terms energy: -100.174438 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -326.833175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.076287 (E_RNA) where: Base-Base interactions energy: -261.842 where: short stacking energy: -98.437 Base-Backbone interact. energy: 1.782 local terms energy: -86.015995 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 19.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -615.665986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.665986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.838093 (E_RNA) where: Base-Base interactions energy: -450.060 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.002 local terms energy: -165.776408 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.878 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: 51 Temperature: 0.950000 Total energy: -601.038583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284324 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.123 local terms energy: -162.946140 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.997 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -584.405144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.405144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491256 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.049 local terms energy: -165.985414 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -581.063849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245279 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.058 local terms energy: -152.804041 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.411 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: 51 Temperature: 1.100000 Total energy: -540.682352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.682352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.624872 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.233 local terms energy: -145.283644 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -561.463799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.835196 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.515 local terms energy: -147.977305 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -43.840 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -512.875320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.875320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.531406 (E_RNA) where: Base-Base interactions energy: -373.649 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.171 local terms energy: -140.711205 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -498.090234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.090234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.146607 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.522 local terms energy: -136.395986 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -408.704187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.704187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.777873 (E_RNA) where: Base-Base interactions energy: -315.445 where: short stacking energy: -105.702 Base-Backbone interact. energy: 2.868 local terms energy: -99.200799 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -296.363808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.363808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.743606 (E_RNA) where: Base-Base interactions energy: -216.079 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.589 local terms energy: -99.074773 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 19.380 (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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -609.170754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493133 (E_RNA) where: Base-Base interactions energy: -447.115 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.001 local terms energy: -162.745062 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -609.172081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.172081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395528 (E_RNA) where: Base-Base interactions energy: -450.998 where: short stacking energy: -176.980 Base-Backbone interact. energy: -0.001 local terms energy: -158.396279 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -53.671 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: 52 Temperature: 1.000000 Total energy: -576.563485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942555 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.001 local terms energy: -151.599305 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -582.121760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223452 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -156.682 Base-Backbone interact. energy: 0.653 local terms energy: -157.169384 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.260 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: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -567.258128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.611462 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.127 local terms energy: -146.605559 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -513.031290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.031290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110163 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.345 local terms energy: -138.270446 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 9.079 (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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -485.982311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.317930 (E_RNA) where: Base-Base interactions energy: -363.538 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.045 local terms energy: -125.734548 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 3.336 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -506.854579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.854579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.470773 (E_RNA) where: Base-Base interactions energy: -373.843 where: short stacking energy: -135.059 Base-Backbone interact. energy: 1.689 local terms energy: -137.316201 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -420.920434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.920434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.372763 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.038 local terms energy: -113.147310 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -296.421233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.421233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.406850 (E_RNA) where: Base-Base interactions energy: -211.929 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.024 local terms energy: -94.453756 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 9.986 (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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -611.457994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.457994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700539 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.033 local terms energy: -166.887793 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -590.678790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.678790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818076 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.002 local terms energy: -147.898311 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -47.018 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -610.949621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.093472 (E_RNA) where: Base-Base interactions energy: -449.477 where: short stacking energy: -178.886 Base-Backbone interact. energy: 0.479 local terms energy: -162.095088 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.774 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: 53 Temperature: 1.050000 Total energy: -577.524203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.524203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922311 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.005 local terms energy: -150.340527 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -568.653297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868633 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.607 local terms energy: -138.079612 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -50.066 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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -537.238088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.238088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.507357 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.063 local terms energy: -143.532506 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -503.758766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.758766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879895 (E_RNA) where: Base-Base interactions energy: -376.250 where: short stacking energy: -139.740 Base-Backbone interact. energy: -1.207 local terms energy: -130.422302 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -497.438883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.438883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.233634 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -140.036 Base-Backbone interact. energy: 0.645 local terms energy: -122.250757 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -399.625923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.625923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.027087 (E_RNA) where: Base-Base interactions energy: -289.523 where: short stacking energy: -99.519 Base-Backbone interact. energy: 1.577 local terms energy: -118.081261 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 6.401 (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: 53 Temperature: 1.350000 Total energy: -293.617049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.617049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.834694 (E_RNA) where: Base-Base interactions energy: -202.193 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.110 local terms energy: -104.531814 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 13.218 (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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -591.438117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523945 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.011 local terms energy: -160.616021 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -48.114 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: -607.034216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.034216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281639 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.001 local terms energy: -167.315003 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -602.559928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.559928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.893095 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.018 local terms energy: -168.272520 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -589.959875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.144711 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.003 local terms energy: -154.934446 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -582.113441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240773 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -165.841 Base-Backbone interact. energy: 0.254 local terms energy: -151.068737 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -540.852780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.852780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.636076 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.418 local terms energy: -135.029661 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -514.331283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.331283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.728154 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -136.533 Base-Backbone interact. energy: 0.264 local terms energy: -137.320262 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -40.242 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: 54 Temperature: 1.250000 Total energy: -489.199294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.199294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.406168 (E_RNA) where: Base-Base interactions energy: -355.342 where: short stacking energy: -127.070 Base-Backbone interact. energy: -1.138 local terms energy: -136.926211 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -409.712369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.712369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.830592 (E_RNA) where: Base-Base interactions energy: -303.818 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.133 local terms energy: -110.879680 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -292.276612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.276612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.871898 (E_RNA) where: Base-Base interactions energy: -205.119 where: short stacking energy: -82.410 Base-Backbone interact. energy: 2.760 local terms energy: -109.512074 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 19.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -601.306671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753775 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.667454 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -604.599610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.599610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.728845 (E_RNA) where: Base-Base interactions energy: -453.451 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.003 local terms energy: -151.275150 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -601.635736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.816310 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.000 local terms energy: -158.235927 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.394 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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -585.179882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.581875 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.006 local terms energy: -160.844550 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -587.373637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842102 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.002 local terms energy: -157.830420 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -48.463 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -529.253026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.126729 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.335 local terms energy: -134.049066 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -38.964 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -513.662046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.367585 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.365 local terms energy: -125.741278 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -408.016014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.016014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.082989 (E_RNA) where: Base-Base interactions energy: -309.125 where: short stacking energy: -113.976 Base-Backbone interact. energy: 0.135 local terms energy: -107.092833 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 8.067 (S_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: 55 Temperature: 1.300000 Total energy: -497.371241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.371241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009561 (E_RNA) where: Base-Base interactions energy: -359.964 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.731 local terms energy: -141.314894 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -300.292551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.292551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.640856 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -81.799 Base-Backbone interact. energy: -1.385 local terms energy: -119.948070 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 26.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -609.092007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.092007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.222088 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.001 local terms energy: -165.393094 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -601.915419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.915419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996468 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.239 local terms energy: -161.146089 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.798 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: 56 Temperature: 1.000000 Total energy: -594.629311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900901 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -163.274 Base-Backbone interact. energy: 0.840 local terms energy: -166.886282 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -594.105232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.105232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408594 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.002 local terms energy: -161.853636 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -549.669079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469049 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.361 local terms energy: -143.739600 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -579.519660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743293 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.004 local terms energy: -147.093676 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -510.940842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.685204 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -139.003 Base-Backbone interact. energy: -0.300 local terms energy: -134.532735 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -405.365080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.365080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.197033 (E_RNA) where: Base-Base interactions energy: -291.121 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.801 local terms energy: -120.275070 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -490.431444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.431444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.781291 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.685 local terms energy: -123.961262 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -359.871380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.871380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.412445 (E_RNA) where: Base-Base interactions energy: -273.809 where: short stacking energy: -111.673 Base-Backbone interact. energy: -0.062 local terms energy: -101.541288 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 15.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -612.473907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.473907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.772759 (E_RNA) where: Base-Base interactions energy: -448.977 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -164.411553 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -605.525443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.525443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.729906 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.001 local terms energy: -163.015427 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -590.507398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710786 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.240 local terms energy: -156.423102 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -600.311899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.311899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491683 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.001 local terms energy: -167.244757 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -548.597219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.597219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023337 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.400 local terms energy: -133.220341 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -42.619 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -575.802234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025405 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.010 local terms energy: -145.245055 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -508.212060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.340406 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -141.409 Base-Backbone interact. energy: 2.379 local terms energy: -130.921574 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 3.128 (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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -511.239383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.239383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.557218 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.941 local terms energy: -131.058986 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -394.063704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.063704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.598383 (E_RNA) where: Base-Base interactions energy: -301.672 where: short stacking energy: -109.996 Base-Backbone interact. energy: -0.497 local terms energy: -100.428677 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -373.343378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.343378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456620 (E_RNA) where: Base-Base interactions energy: -287.760 where: short stacking energy: -115.893 Base-Backbone interact. energy: 2.472 local terms energy: -108.169323 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 20.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -609.286376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.286376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487420 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.007 local terms energy: -171.151308 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -599.702261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827566 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.004 local terms energy: -162.070925 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -594.456162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886247 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.000 local terms energy: -161.275115 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -598.195845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400401 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.003 local terms energy: -163.834725 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.335 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: 58 Temperature: 1.100000 Total energy: -587.543205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594546 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.003 local terms energy: -152.095348 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -538.161694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.161694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.536184 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.356 local terms energy: -126.786797 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -506.020957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.020957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.077329 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -142.316 Base-Backbone interact. energy: 1.126 local terms energy: -136.558576 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -520.079921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190371 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.679 local terms energy: -137.778243 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -392.949676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.949676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.784334 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -109.521 Base-Backbone interact. energy: 0.928 local terms energy: -111.943345 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -321.394736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.394736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.464064 (E_RNA) where: Base-Base interactions energy: -245.342 where: short stacking energy: -92.059 Base-Backbone interact. energy: -1.892 local terms energy: -95.230139 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -5.532 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 21.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -609.120808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.120808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427891 (E_RNA) where: Base-Base interactions energy: -442.700 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.042 local terms energy: -166.690517 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.747687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.796402 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.240 local terms energy: -162.420229 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -594.484126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.484126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575226 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.243 local terms energy: -162.711172 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.884 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -590.521863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631609 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -168.830 Base-Backbone interact. energy: 2.177 local terms energy: -152.021737 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -573.780506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956225 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.001 local terms energy: -149.314784 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.872 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -545.270511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.270511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918699 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -150.519 Base-Backbone interact. energy: -1.072 local terms energy: -144.435294 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -507.776162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.776162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.136340 (E_RNA) where: Base-Base interactions energy: -385.328 where: short stacking energy: -147.752 Base-Backbone interact. energy: 0.696 local terms energy: -124.504223 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 1.360 (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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -524.576784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.576784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.977589 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -148.150 Base-Backbone interact. energy: 1.462 local terms energy: -133.337152 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -434.624473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.624473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.131621 (E_RNA) where: Base-Base interactions energy: -327.178 where: short stacking energy: -124.279 Base-Backbone interact. energy: 0.516 local terms energy: -124.469244 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 16.507 (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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -331.126016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.126016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.916232 (E_RNA) where: Base-Base interactions energy: -244.747 where: short stacking energy: -86.077 Base-Backbone interact. energy: 0.909 local terms energy: -103.476112 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -606.402753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.679879 (E_RNA) where: Base-Base interactions energy: -442.144 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.122 local terms energy: -167.398985 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -601.949903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.992380 (E_RNA) where: Base-Base interactions energy: -442.215 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.005 local terms energy: -159.771687 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -51.023 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -591.946950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.946950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206104 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.002 local terms energy: -164.102925 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -592.352297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.352297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809342 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.017 local terms energy: -166.728026 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.024 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: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -571.202122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.202122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.769875 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.156 local terms energy: -145.969017 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -550.091276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.507475 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.860 local terms energy: -143.973196 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -500.773323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.773323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244843 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.588 local terms energy: -130.690941 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -519.712291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.712291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334927 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.524 local terms energy: -133.303839 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -430.570667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.570667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.170439 (E_RNA) where: Base-Base interactions energy: -319.440 where: short stacking energy: -108.182 Base-Backbone interact. energy: -0.327 local terms energy: -115.402953 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -325.909771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.909771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.001660 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.288 local terms energy: -93.077935 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -602.817703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.817703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.087264 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.002 local terms energy: -158.940974 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -51.392 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -602.613217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906432 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.008 local terms energy: -161.247777 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.369 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -599.301697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505688 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.000 local terms energy: -154.085805 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.876 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -577.533436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707734 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.122 local terms energy: -158.653899 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -584.283695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755855 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.045 local terms energy: -161.089835 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -548.497327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.497327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764481 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -153.700 Base-Backbone interact. energy: 1.145 local terms energy: -135.092961 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -41.984 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -507.697891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.697891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988597 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -139.860 Base-Backbone interact. energy: 0.498 local terms energy: -134.660886 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -508.843558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.843558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.890928 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.842 local terms energy: -130.735019 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -428.680310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.680310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.291553 (E_RNA) where: Base-Base interactions energy: -303.272 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.629 local terms energy: -132.390875 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -333.820919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.820919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.713017 (E_RNA) where: Base-Base interactions energy: -245.263 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.665 local terms energy: -99.784574 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 11.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -612.736321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.736321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.878587 (E_RNA) where: Base-Base interactions energy: -449.828 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.122 local terms energy: -162.928244 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -600.649575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970365 (E_RNA) where: Base-Base interactions energy: -436.400 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.002 local terms energy: -164.568122 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -591.670645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925664 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.000 local terms energy: -158.786134 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -48.176 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -607.381090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028111 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.001 local terms energy: -167.659840 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -51.765 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -555.941623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445139 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.359 local terms energy: -135.585273 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -45.751 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -584.142498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820513 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.000 local terms energy: -149.913592 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -533.111554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.111554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342655 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.748 local terms energy: -138.142619 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 2.231 (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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -507.262021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.262021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.244030 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -137.423 Base-Backbone interact. energy: -1.181 local terms energy: -129.885947 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -452.196054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.196054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.998183 (E_RNA) where: Base-Base interactions energy: -333.919 where: short stacking energy: -114.779 Base-Backbone interact. energy: -1.490 local terms energy: -119.588881 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -409.742695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.742695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.333444 (E_RNA) where: Base-Base interactions energy: -290.273 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.302 local terms energy: -123.758256 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -602.867656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084283 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.004 local terms energy: -162.262684 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -604.403174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.494758 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.216 local terms energy: -162.505799 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.663 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -596.502506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783969 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.005 local terms energy: -161.554352 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.139 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -596.236249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664339 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.011 local terms energy: -153.917102 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -553.435629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062251 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.460 local terms energy: -142.989778 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -548.756558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592075 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.391 local terms energy: -151.101496 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -574.750784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050825 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.020 local terms energy: -155.114418 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.611 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: 63 Temperature: 1.250000 Total energy: -434.831427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.831427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.474508 (E_RNA) where: Base-Base interactions energy: -325.691 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.426 local terms energy: -112.616943 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -489.189070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.189070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.368592 (E_RNA) where: Base-Base interactions energy: -360.047 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.815 local terms energy: -129.506699 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -385.845352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.845352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.671742 (E_RNA) where: Base-Base interactions energy: -269.012 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.768 local terms energy: -123.892071 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -602.908152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063337 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.000 local terms energy: -162.141519 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -50.286 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -597.716413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018343 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.001 local terms energy: -167.709928 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -596.340623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720648 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.001 local terms energy: -163.705896 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -592.100036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401946 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.295 local terms energy: -152.609224 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -48.601 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -561.157472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356825 (E_RNA) where: Base-Base interactions energy: -413.649 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.439 local terms energy: -147.268629 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -550.819890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.819890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.189715 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.163 local terms energy: -135.834190 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -45.517 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -573.706173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.706173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115500 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.001 local terms energy: -147.652576 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.758 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -444.523383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.523383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.452768 (E_RNA) where: Base-Base interactions energy: -324.184 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.124 local terms energy: -124.145541 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -479.509112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.509112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.124645 (E_RNA) where: Base-Base interactions energy: -352.375 where: short stacking energy: -133.781 Base-Backbone interact. energy: -1.251 local terms energy: -129.498416 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 3.616 (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: 64 Temperature: 1.350000 Total energy: -389.618526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.618526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.603209 (E_RNA) where: Base-Base interactions energy: -284.973 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.422 local terms energy: -112.208629 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 7.985 (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: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -613.310482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.310482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.474678 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.002 local terms energy: -167.903464 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -602.761631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257345 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.000 local terms energy: -165.293486 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -601.015722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.015722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.110554 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.013 local terms energy: -158.750255 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -592.888531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.389772 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.018 local terms energy: -158.886679 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -547.754369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.754369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.118742 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.428 local terms energy: -145.486998 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -568.375249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692071 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.005 local terms energy: -140.874040 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -47.564 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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -548.425348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.425348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749026 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -154.083 Base-Backbone interact. energy: 0.565 local terms energy: -137.016203 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -459.318814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.318814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.814854 (E_RNA) where: Base-Base interactions energy: -334.089 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.368 local terms energy: -128.358349 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 3.496 (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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -505.419869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.419869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193137 (E_RNA) where: Base-Base interactions energy: -364.590 where: short stacking energy: -140.967 Base-Backbone interact. energy: 2.441 local terms energy: -144.044097 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -37.877 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -395.501239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.501239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.361298 (E_RNA) where: Base-Base interactions energy: -285.134 where: short stacking energy: -102.764 Base-Backbone interact. energy: 0.442 local terms energy: -117.669806 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -610.147776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.147776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.458454 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.034 local terms energy: -175.527239 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -607.427739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.427739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619380 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.000 local terms energy: -167.359185 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -596.792092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.792092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.904996 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.003 local terms energy: -160.020864 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.014 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -591.364012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444637 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.014 local terms energy: -155.955718 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -48.783 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -575.537543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.537543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.814723 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.010 local terms energy: -153.850551 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -545.439410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883104 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.414 local terms energy: -142.645869 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -43.054 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -537.892145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.087589 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -141.446 Base-Backbone interact. energy: 0.235 local terms energy: -146.776392 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -466.746991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.746991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.924483 (E_RNA) where: Base-Base interactions energy: -357.348 where: short stacking energy: -132.596 Base-Backbone interact. energy: 3.274 local terms energy: -113.850085 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -490.077921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.077921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.765671 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -133.520 Base-Backbone interact. energy: 5.694 local terms energy: -126.580023 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -416.503718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.503718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.520125 (E_RNA) where: Base-Base interactions energy: -301.953 where: short stacking energy: -107.067 Base-Backbone interact. energy: 0.802 local terms energy: -120.369033 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -607.042517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.042517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452944 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.013 local terms energy: -164.230222 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -52.112 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: 67 Temperature: 0.950000 Total energy: -608.982902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.982902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.485401 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -165.522291 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.431 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -586.527470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133436 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.017 local terms energy: -155.338476 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -584.371894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675456 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.173 local terms energy: -152.505387 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -582.624345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072013 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.003 local terms energy: -149.020400 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -541.566485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.566485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.005911 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.442 local terms energy: -129.016524 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -535.167782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.167782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.291122 (E_RNA) where: Base-Base interactions energy: -395.372 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.482 local terms energy: -140.437211 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -483.292640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.433585 (E_RNA) where: Base-Base interactions energy: -350.418 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.298 local terms energy: -136.716997 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -448.721073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.721073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.891470 (E_RNA) where: Base-Base interactions energy: -338.794 where: short stacking energy: -117.549 Base-Backbone interact. energy: -0.863 local terms energy: -110.234480 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -412.804381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.804381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.876279 (E_RNA) where: Base-Base interactions energy: -312.198 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.068 local terms energy: -105.610503 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -609.034060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096063 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.043 local terms energy: -159.556485 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -606.864601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.864601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.112664 (E_RNA) where: Base-Base interactions energy: -442.936 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.137 local terms energy: -165.329498 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -593.388389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.388389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507755 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.578 local terms energy: -156.168102 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -587.950232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180437 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.002 local terms energy: -155.065688 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.605 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -587.373985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582450 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.007 local terms energy: -158.366494 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -47.241 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -550.978076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255864 (E_RNA) where: Base-Base interactions energy: -405.909 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.272 local terms energy: -145.074638 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -534.881813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.881813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978420 (E_RNA) where: Base-Base interactions energy: -402.880 where: short stacking energy: -149.090 Base-Backbone interact. energy: 0.778 local terms energy: -134.876635 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -481.391965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.391965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.494176 (E_RNA) where: Base-Base interactions energy: -367.835 where: short stacking energy: -131.164 Base-Backbone interact. energy: -1.101 local terms energy: -114.557733 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 2.102 (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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -440.609491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.609491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.068438 (E_RNA) where: Base-Base interactions energy: -338.019 where: short stacking energy: -117.305 Base-Backbone interact. energy: -1.302 local terms energy: -103.747260 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 2.459 (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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -426.774274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.774274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.037322 (E_RNA) where: Base-Base interactions energy: -311.156 where: short stacking energy: -113.464 Base-Backbone interact. energy: 1.923 local terms energy: -121.804346 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -603.772169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930828 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.001 local terms energy: -165.997575 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.159 (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: 69 Temperature: 0.950000 Total energy: -605.885077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.979136 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.013 local terms energy: -164.762565 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -52.104 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -594.456771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.796677 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.001 local terms energy: -159.761425 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -586.510477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712376 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.005 local terms energy: -151.164837 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -582.286607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336542 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.042 local terms energy: -148.874997 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -540.123375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.123375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.439192 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.510 local terms energy: -134.640775 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.062 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -552.540741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.394910 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.885 local terms energy: -143.756069 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -43.503 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -427.071288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.071288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463358 (E_RNA) where: Base-Base interactions energy: -314.098 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.054 local terms energy: -119.310836 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 6.392 (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: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -486.549946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.549946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.089188 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -137.328 Base-Backbone interact. energy: 0.701 local terms energy: -125.613591 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -421.456569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.456569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.210699 (E_RNA) where: Base-Base interactions energy: -317.261 where: short stacking energy: -111.390 Base-Backbone interact. energy: 0.282 local terms energy: -110.231243 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -610.435531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.649422 (E_RNA) where: Base-Base interactions energy: -445.627 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.001 local terms energy: -165.022261 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -47.401 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.516906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697055 (E_RNA) where: Base-Base interactions energy: -445.272 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.404 local terms energy: -161.020671 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -594.259526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.259526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673861 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.623 local terms energy: -161.723026 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.194 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: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -587.316248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630147 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.006 local terms energy: -154.721095 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -584.321220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687414 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.368 local terms energy: -158.532605 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -538.696592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474935 (E_RNA) where: Base-Base interactions energy: -401.711 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.025 local terms energy: -140.939224 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -548.993502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469725 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.956 local terms energy: -149.600186 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -444.519186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.519186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.474900 (E_RNA) where: Base-Base interactions energy: -327.467 where: short stacking energy: -118.977 Base-Backbone interact. energy: 0.756 local terms energy: -121.764029 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -490.556683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.501390 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.218 local terms energy: -124.486167 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -424.526643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.526643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.262743 (E_RNA) where: Base-Base interactions energy: -299.064 where: short stacking energy: -110.421 Base-Backbone interact. energy: -0.387 local terms energy: -129.811772 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -613.754658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.754658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.031690 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.042 local terms energy: -167.943962 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -606.388824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641589 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.002 local terms energy: -166.193623 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.282 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -603.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394156 (E_RNA) where: Base-Base interactions energy: -444.441 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.003 local terms energy: -158.950645 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.965 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -580.698663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.398691 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -156.158388 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -587.979811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.979811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224402 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.001 local terms energy: -163.315383 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.858 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -558.594645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.495151 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.214 local terms energy: -146.613859 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -525.695759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.695759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.752459 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.331 local terms energy: -135.026836 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -498.547728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.547728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.532176 (E_RNA) where: Base-Base interactions energy: -367.410 where: short stacking energy: -130.761 Base-Backbone interact. energy: 1.039 local terms energy: -134.161009 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -429.150923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.150923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.322286 (E_RNA) where: Base-Base interactions energy: -316.842 where: short stacking energy: -111.133 Base-Backbone interact. energy: 1.664 local terms energy: -116.143538 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 2.171 (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: 71 Temperature: 1.350000 Total energy: -408.135745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.135745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.997095 (E_RNA) where: Base-Base interactions energy: -297.480 where: short stacking energy: -115.382 Base-Backbone interact. energy: 2.936 local terms energy: -118.452882 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -608.154392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.154392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.299937 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -178.015 Base-Backbone interact. energy: -0.018 local terms energy: -161.092294 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -606.621679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736352 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.002 local terms energy: -159.922328 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -51.383 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: 72 Temperature: 1.000000 Total energy: -591.079654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406883 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.000 local terms energy: -157.988067 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.509 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: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -591.272874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850462 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.000 local terms energy: -165.098982 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -50.157 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -587.142027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312290 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.001 local terms energy: -160.733678 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.704 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -563.390675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.762928 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.754 local terms energy: -148.449103 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -536.566646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.684634 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -145.584 Base-Backbone interact. energy: 0.124 local terms energy: -139.026081 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -502.749358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436319 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -129.624 Base-Backbone interact. energy: 0.682 local terms energy: -135.792629 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -425.673491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.673491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.834321 (E_RNA) where: Base-Base interactions energy: -322.557 where: short stacking energy: -109.818 Base-Backbone interact. energy: 2.962 local terms energy: -109.239195 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -428.349495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.349495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.326361 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.940 local terms energy: -108.974807 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -618.830756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.830756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.933515 (E_RNA) where: Base-Base interactions energy: -452.612 where: short stacking energy: -178.623 Base-Backbone interact. energy: -0.003 local terms energy: -166.319247 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.982 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -603.481410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.481410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.779073 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.006 local terms energy: -172.034049 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -584.974442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186367 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.001 local terms energy: -154.790969 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.350 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -587.311225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.778908 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.005 local terms energy: -161.668813 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -590.197043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.197043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490332 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.000 local terms energy: -163.717657 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.841 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -552.827762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039356 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -147.778 Base-Backbone interact. energy: -1.880 local terms energy: -137.145726 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -527.533657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.667278 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.526 local terms energy: -139.530328 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.474228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.154817 (E_RNA) where: Base-Base interactions energy: -366.698 where: short stacking energy: -122.709 Base-Backbone interact. energy: -0.187 local terms energy: -137.269972 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -425.239337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.239337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.741515 (E_RNA) where: Base-Base interactions energy: -317.307 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.080 local terms energy: -119.354822 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 11.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -404.563052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.563052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.728546 (E_RNA) where: Base-Base interactions energy: -298.695 where: short stacking energy: -105.836 Base-Backbone interact. energy: 0.225 local terms energy: -108.257958 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -615.408372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.408372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.476661 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.289 local terms energy: -163.074855 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -601.568791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105074 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.013 local terms energy: -169.855658 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -52.789 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -599.033454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319574 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -167.928701 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -588.979626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123722 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.002 local terms energy: -156.538938 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -595.501050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614119 (E_RNA) where: Base-Base interactions energy: -447.116 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.123 local terms energy: -148.375075 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.771 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -557.196288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.563978 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.561 local terms energy: -139.384792 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -45.484 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: 74 Temperature: 1.200000 Total energy: -531.207303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731376 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.284 local terms energy: -139.734997 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -486.821588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.821588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.308769 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -138.135 Base-Backbone interact. energy: 3.948 local terms energy: -108.783760 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -441.109591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.109591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.804193 (E_RNA) where: Base-Base interactions energy: -318.585 where: short stacking energy: -110.454 Base-Backbone interact. energy: 5.064 local terms energy: -131.283729 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -363.144920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.144920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.716277 (E_RNA) where: Base-Base interactions energy: -272.441 where: short stacking energy: -101.776 Base-Backbone interact. energy: -0.185 local terms energy: -102.090558 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -611.663833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.663833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964556 (E_RNA) where: Base-Base interactions energy: -448.198 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.033 local terms energy: -163.733218 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -603.547220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.547220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777089 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.240 local terms energy: -158.981682 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -609.796808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.796808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959847 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.000 local terms energy: -163.379119 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.522 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -589.656743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892277 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.182 local terms energy: -165.632559 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.486 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -600.087247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418179 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.000 local terms energy: -158.668598 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -550.910745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.299091 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.331 local terms energy: -142.144922 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -540.290258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440256 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.342 local terms energy: -143.608672 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -496.897650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.897650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.933345 (E_RNA) where: Base-Base interactions energy: -387.829 where: short stacking energy: -141.890 Base-Backbone interact. energy: 0.248 local terms energy: -111.352455 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -434.874356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.874356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.902123 (E_RNA) where: Base-Base interactions energy: -314.456 where: short stacking energy: -108.591 Base-Backbone interact. energy: 0.028 local terms energy: -122.473804 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -461.794310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.794310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.643208 (E_RNA) where: Base-Base interactions energy: -340.400 where: short stacking energy: -130.191 Base-Backbone interact. energy: -0.025 local terms energy: -129.217782 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -614.386992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.386992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.481220 (E_RNA) where: Base-Base interactions energy: -451.329 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.000 local terms energy: -163.151739 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.945 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -614.627153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.627153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.905279 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.004 local terms energy: -175.054854 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -598.738875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075979 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.002 local terms energy: -157.905672 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -592.974053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377686 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.042 local terms energy: -156.199013 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -587.671958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.195646 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.001 local terms energy: -151.252658 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -558.213916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583095 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.181 local terms energy: -142.517076 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -45.950 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -546.127615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.127615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557118 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.569 local terms energy: -135.494919 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -44.256 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -485.361231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.361231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.290811 (E_RNA) where: Base-Base interactions energy: -364.987 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.264 local terms energy: -123.039396 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -464.633682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.633682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090601 (E_RNA) where: Base-Base interactions energy: -347.117 where: short stacking energy: -132.474 Base-Backbone interact. energy: 0.255 local terms energy: -122.228872 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -427.093464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.093464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.974573 (E_RNA) where: Base-Base interactions energy: -311.776 where: short stacking energy: -110.362 Base-Backbone interact. energy: 5.326 local terms energy: -124.524648 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -603.300416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.443379 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.000 local terms energy: -160.078616 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -607.392777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.392777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621656 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.124 local terms energy: -164.072388 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -607.408741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.408741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494611 (E_RNA) where: Base-Base interactions energy: -444.805 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.002 local terms energy: -165.098902 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -595.958990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.958990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172891 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.002 local terms energy: -159.890516 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -587.530035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998702 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.001 local terms energy: -153.617115 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -564.015576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.015576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.227153 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.102 local terms energy: -146.750081 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -544.006900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.006900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461333 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -151.714 Base-Backbone interact. energy: 1.105 local terms energy: -137.691337 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -490.869933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.869933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.752097 (E_RNA) where: Base-Base interactions energy: -372.398 where: short stacking energy: -142.052 Base-Backbone interact. energy: 0.101 local terms energy: -120.455552 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 1.882 (S_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: 77 Temperature: 1.300000 Total energy: -484.386727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.154176 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.284 local terms energy: -114.992846 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -381.642460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.642460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.442120 (E_RNA) where: Base-Base interactions energy: -277.450 where: short stacking energy: -102.698 Base-Backbone interact. energy: 2.955 local terms energy: -112.946845 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 5.800 (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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -605.882291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.882291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.099736 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.003 local terms energy: -169.848830 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.148 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -608.119405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.461338 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.072931 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -601.495109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711545 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.001 local terms energy: -157.013499 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -590.319602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665429 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.018 local terms energy: -154.301134 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -585.899510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.899510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918845 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.124 local terms energy: -157.357885 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -551.960169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.290217 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.978 local terms energy: -139.473227 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -42.656 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -494.823281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.823281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.273256 (E_RNA) where: Base-Base interactions energy: -361.620 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.254 local terms energy: -137.398743 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -545.306670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539497 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -154.297 Base-Backbone interact. energy: -1.044 local terms energy: -134.381398 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -476.129894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.129894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.344669 (E_RNA) where: Base-Base interactions energy: -355.697 where: short stacking energy: -129.410 Base-Backbone interact. energy: 1.669 local terms energy: -123.316549 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -37.069 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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -428.974961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.974961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.692844 (E_RNA) where: Base-Base interactions energy: -315.706 where: short stacking energy: -110.971 Base-Backbone interact. energy: -0.597 local terms energy: -115.389504 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 2.718 (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: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -606.522089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.522089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613229 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.001 local terms energy: -161.871682 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.550 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: 79 Temperature: 0.950000 Total energy: -607.328598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.823524 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.157 local terms energy: -166.310950 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -600.794020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965063 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.212 local terms energy: -164.183813 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -52.171 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: 79 Temperature: 1.050000 Total energy: -593.510887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777537 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.158 local terms energy: -160.993111 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -585.554327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864873 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.004 local terms energy: -151.369477 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -557.954110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.313362 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.188 local terms energy: -145.060541 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -499.740407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.740407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.183960 (E_RNA) where: Base-Base interactions energy: -374.138 where: short stacking energy: -131.511 Base-Backbone interact. energy: 0.063 local terms energy: -126.109425 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -544.653394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.653394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957236 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.529 local terms energy: -133.284873 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -504.871822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.674267 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.911 local terms energy: -125.570230 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -426.902239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.902239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.022216 (E_RNA) where: Base-Base interactions energy: -313.682 where: short stacking energy: -108.291 Base-Backbone interact. energy: 0.029 local terms energy: -118.369093 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -613.438886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.666407 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -173.348 Base-Backbone interact. energy: -0.003 local terms energy: -164.439017 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -604.572027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847126 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.001 local terms energy: -161.200215 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -603.236355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.510953 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.000 local terms energy: -167.945750 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -596.779138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872591 (E_RNA) where: Base-Base interactions energy: -439.040 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.002 local terms energy: -157.830816 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -586.990213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197880 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.001 local terms energy: -156.101628 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -536.024458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.024458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.322083 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.191 local terms energy: -136.758512 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -545.790712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.790712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.116351 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -150.122 Base-Backbone interact. energy: 0.367 local terms energy: -142.848405 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -494.849888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.849888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.973821 (E_RNA) where: Base-Base interactions energy: -361.573 where: short stacking energy: -131.345 Base-Backbone interact. energy: -0.039 local terms energy: -136.361525 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 3.124 (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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -464.738012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.738012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.048479 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -126.833 Base-Backbone interact. energy: -1.174 local terms energy: -121.492045 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -431.979496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.979496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.877225 (E_RNA) where: Base-Base interactions energy: -317.516 where: short stacking energy: -109.750 Base-Backbone interact. energy: 0.945 local terms energy: -119.306224 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -611.366637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.366637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660385 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -178.365 Base-Backbone interact. energy: -0.002 local terms energy: -161.703675 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -603.301738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681621 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.003 local terms energy: -161.063256 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -598.388190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626619 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.157 local terms energy: -161.834816 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.154 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -593.562826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901035 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.000 local terms energy: -152.768760 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -576.424209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.779792 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.004 local terms energy: -163.629372 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -49.047 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -556.923131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.923131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356351 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.651 local terms energy: -146.543103 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -547.577760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752474 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.493 local terms energy: -143.389787 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -479.480992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.480992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004819 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -125.246 Base-Backbone interact. energy: 0.612 local terms energy: -117.579878 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -34.645 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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -493.274713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.274713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.018633 (E_RNA) where: Base-Base interactions energy: -354.791 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.280 local terms energy: -139.947658 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -405.621300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.621300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.256656 (E_RNA) where: Base-Base interactions energy: -295.793 where: short stacking energy: -90.613 Base-Backbone interact. energy: 1.964 local terms energy: -115.427724 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -613.044683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.044683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.237454 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.002 local terms energy: -170.250341 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -602.739734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097041 (E_RNA) where: Base-Base interactions energy: -445.748 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.001 local terms energy: -157.348411 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -596.581983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807473 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.008 local terms energy: -162.620229 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -588.316739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.623304 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.122 local terms energy: -152.722607 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -587.791359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392220 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.093755 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -564.374994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.374994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943676 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.352 local terms energy: -148.063541 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -44.810 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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -564.839556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.839556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014455 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.923 local terms energy: -146.645506 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -476.995684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.995684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.617399 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -126.501 Base-Backbone interact. energy: 2.290 local terms energy: -133.249061 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -510.766367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.766367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.421281 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.057 local terms energy: -141.655620 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -383.411269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.411269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.989494 (E_RNA) where: Base-Base interactions energy: -295.717 where: short stacking energy: -104.748 Base-Backbone interact. energy: -0.200 local terms energy: -102.072540 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 14.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -616.271973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.271973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.518764 (E_RNA) where: Base-Base interactions energy: -450.843 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.001 local terms energy: -165.675071 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -598.506959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953283 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.001 local terms energy: -162.381527 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.467663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661461 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -162.966092 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -597.983717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.237152 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -168.071 Base-Backbone interact. energy: 0.255 local terms energy: -165.162965 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -580.370612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747956 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.002 local terms energy: -153.670476 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.195 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -562.407856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.407856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916599 (E_RNA) where: Base-Base interactions energy: -415.715 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.032 local terms energy: -147.170026 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -552.293678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657701 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.415 local terms energy: -146.949021 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -503.513886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.513886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.620284 (E_RNA) where: Base-Base interactions energy: -380.819 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.716 local terms energy: -123.085136 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -495.318883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.318883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.927903 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -137.909 Base-Backbone interact. energy: 1.204 local terms energy: -128.817130 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 3.609 (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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -411.914700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.914700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.071461 (E_RNA) where: Base-Base interactions energy: -303.777 where: short stacking energy: -113.671 Base-Backbone interact. energy: 1.039 local terms energy: -115.621795 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -603.755500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.755500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892479 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.005 local terms energy: -162.582825 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -609.058410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.058410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498029 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.001 local terms energy: -165.932120 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -587.634024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911070 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.017 local terms energy: -151.118181 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -593.203830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602957 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.011 local terms energy: -159.747122 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -583.731945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.731945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133690 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.018 local terms energy: -156.347118 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.563 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -556.929946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423578 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.023 local terms energy: -142.400897 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -556.108343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.707687 (E_RNA) where: Base-Base interactions energy: -405.498 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.228 local terms energy: -150.980878 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -504.715194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.715194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276116 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.122 local terms energy: -146.046038 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 3.561 (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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -483.733207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.733207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565169 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -134.489 Base-Backbone interact. energy: 4.200 local terms energy: -116.855235 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -418.538504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.538504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.569945 (E_RNA) where: Base-Base interactions energy: -307.786 where: short stacking energy: -109.099 Base-Backbone interact. energy: 0.680 local terms energy: -114.821911 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -605.962410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.962410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.099004 (E_RNA) where: Base-Base interactions energy: -446.285 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.001 local terms energy: -159.813111 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -601.990280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.237703 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.002 local terms energy: -160.125486 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -587.570662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.905321 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.022 local terms energy: -149.710550 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -48.102 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -603.569958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.569958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.689253 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.000 local terms energy: -163.302109 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -577.466294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.466294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601907 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.077 local terms energy: -148.151202 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -555.759177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.759177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575338 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.158 local terms energy: -151.576440 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -542.932043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.932043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186527 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.014 local terms energy: -134.834216 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -508.341815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.830651 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -132.508 Base-Backbone interact. energy: 0.387 local terms energy: -139.423282 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -493.459367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.547997 (E_RNA) where: Base-Base interactions energy: -365.345 where: short stacking energy: -137.441 Base-Backbone interact. energy: -2.227 local terms energy: -128.976526 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -428.692445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.692445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.567840 (E_RNA) where: Base-Base interactions energy: -317.479 where: short stacking energy: -115.275 Base-Backbone interact. energy: 3.908 local terms energy: -117.996808 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.532061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.532061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.689110 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.004 local terms energy: -163.958046 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.031 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: 86 Temperature: 0.950000 Total energy: -602.747531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876605 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.002 local terms energy: -165.203839 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.060 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -596.196720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.196720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.255824 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.002 local terms energy: -157.649161 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -50.603 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -585.724457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119913 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.157 local terms energy: -153.726001 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -567.479836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.479836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.943694 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.608 local terms energy: -146.550592 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -43.797 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -582.704586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988488 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.003 local terms energy: -148.027458 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.467 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -555.057241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.348118 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.009 local terms energy: -133.282730 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.834 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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -504.824397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.824397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764025 (E_RNA) where: Base-Base interactions energy: -374.494 where: short stacking energy: -144.206 Base-Backbone interact. energy: -1.116 local terms energy: -132.153518 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -477.319229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.319229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.297545 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.744 local terms energy: -119.727696 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -402.685476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.685476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.577697 (E_RNA) where: Base-Base interactions energy: -300.937 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.470 local terms energy: -103.171270 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -611.614699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.614699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.026900 (E_RNA) where: Base-Base interactions energy: -444.582 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.001 local terms energy: -168.090755 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -597.218400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360926 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -166.990 Base-Backbone interact. energy: 0.840 local terms energy: -160.582116 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -51.997 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -596.625724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.846870 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.001 local terms energy: -154.695487 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -576.701565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814291 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.351 local terms energy: -158.716274 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -43.195 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: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -572.673706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706678 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.001 local terms energy: -156.637139 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -48.352 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: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -563.517397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584230 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.583 local terms energy: -144.186586 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.207 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: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -576.361408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655843 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -160.661 Base-Backbone interact. energy: 0.400 local terms energy: -156.574913 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -492.195635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.195635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300267 (E_RNA) where: Base-Base interactions energy: -366.219 where: short stacking energy: -137.243 Base-Backbone interact. energy: 2.669 local terms energy: -130.750571 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -463.061907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.061907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.770476 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.654 local terms energy: -128.919800 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -37.641 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -398.916378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.916378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.727598 (E_RNA) where: Base-Base interactions energy: -285.643 where: short stacking energy: -115.856 Base-Backbone interact. energy: 0.069 local terms energy: -122.153980 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -604.430962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594289 (E_RNA) where: Base-Base interactions energy: -446.042 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.003 local terms energy: -158.549187 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -608.156754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.548909 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.002 local terms energy: -167.824190 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -595.004573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238098 (E_RNA) where: Base-Base interactions energy: -428.507 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.001 local terms energy: -167.362756 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -575.709448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262478 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.114 local terms energy: -150.183939 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -45.270 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -584.456776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665415 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.017 local terms energy: -151.045453 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -573.274758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.274758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388603 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.009 local terms energy: -147.996048 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -580.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581801 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.044 local terms energy: -158.801147 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.262 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -488.933798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.188909 (E_RNA) where: Base-Base interactions energy: -365.888 where: short stacking energy: -134.514 Base-Backbone interact. energy: 0.121 local terms energy: -124.422623 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -493.364039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.364039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.624154 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -134.965 Base-Backbone interact. energy: 0.887 local terms energy: -131.715458 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -37.283 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -404.906391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.906391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.952704 (E_RNA) where: Base-Base interactions energy: -297.005 where: short stacking energy: -101.696 Base-Backbone interact. energy: 0.687 local terms energy: -112.634965 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 4.046 (S_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: -612.501719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642923 (E_RNA) where: Base-Base interactions energy: -445.355 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.025 local terms energy: -167.284649 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.721754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834180 (E_RNA) where: Base-Base interactions energy: -440.979 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -159.854257 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.566 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -601.605144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739678 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.000 local terms energy: -164.042857 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -574.435476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711609 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.010 local terms energy: -145.076265 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -46.891 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -569.287205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552259 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.687 local terms energy: -151.154499 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -574.688645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011528 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.043 local terms energy: -151.658502 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.116 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: 89 Temperature: 1.200000 Total energy: -570.225488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.640928 (E_RNA) where: Base-Base interactions energy: -420.392 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.007 local terms energy: -150.242398 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.146 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -520.188675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.188675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484903 (E_RNA) where: Base-Base interactions energy: -384.206 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.267 local terms energy: -136.012389 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -482.632697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.632697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.161643 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -136.427 Base-Backbone interact. energy: 3.456 local terms energy: -126.378019 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -398.527474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.527474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.767751 (E_RNA) where: Base-Base interactions energy: -299.590 where: short stacking energy: -108.310 Base-Backbone interact. energy: -0.835 local terms energy: -103.343340 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -603.256497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366796 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.001 local terms energy: -158.585308 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -606.700542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.700542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890476 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.009 local terms energy: -164.603728 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -588.620939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828494 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.001 local terms energy: -163.634678 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.636 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -595.113843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.113843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.141895 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.000 local terms energy: -160.291484 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.205 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -592.131909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438247 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.414 local terms energy: -158.258362 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -555.383663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.613974 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -158.069 Base-Backbone interact. energy: 2.237 local terms energy: -152.367858 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -570.760612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.760612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970551 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.003 local terms energy: -146.994133 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -530.357142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.357142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.223672 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -147.338 Base-Backbone interact. energy: 5.919 local terms energy: -140.761378 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -474.786724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.786724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.553667 (E_RNA) where: Base-Base interactions energy: -355.012 where: short stacking energy: -128.528 Base-Backbone interact. energy: -1.218 local terms energy: -123.323989 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -393.928133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.928133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.268034 (E_RNA) where: Base-Base interactions energy: -293.564 where: short stacking energy: -107.149 Base-Backbone interact. energy: -1.393 local terms energy: -103.311535 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 4.340 (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: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.600507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.600507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.919390 (E_RNA) where: Base-Base interactions energy: -452.675 where: short stacking energy: -177.649 Base-Backbone interact. energy: -0.001 local terms energy: -156.449498 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -610.406046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.406046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.685709 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.042 local terms energy: -169.005365 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -592.459512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.459512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841469 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.136 local terms energy: -157.632192 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -585.625630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701244 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.151 local terms energy: -155.201144 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -577.730288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434063 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.100 local terms energy: -155.549950 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.477 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -582.727553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.926072 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.002 local terms energy: -160.214720 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.116 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -550.931912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.931912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149666 (E_RNA) where: Base-Base interactions energy: -411.875 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.269 local terms energy: -139.005372 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -504.166351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.166351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806531 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -138.575 Base-Backbone interact. energy: 1.079 local terms energy: -136.111137 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -40.317 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -469.316179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.316179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.342013 (E_RNA) where: Base-Base interactions energy: -351.616 where: short stacking energy: -126.506 Base-Backbone interact. energy: 0.887 local terms energy: -120.612688 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -415.765601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.765601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.714427 (E_RNA) where: Base-Base interactions energy: -308.004 where: short stacking energy: -108.043 Base-Backbone interact. energy: 4.554 local terms energy: -117.264729 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -609.622158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.622158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854075 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.212 local terms energy: -161.834224 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -615.289818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.289818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527355 (E_RNA) where: Base-Base interactions energy: -448.050 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.000 local terms energy: -167.477168 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -597.889058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.003794 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.045 local terms energy: -160.839063 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.596 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -590.863827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.863827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056629 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.299 local terms energy: -155.812088 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.127 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -584.799631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.799631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.998665 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.003 local terms energy: -154.977628 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -568.603973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931500 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.128 local terms energy: -147.787328 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -510.725254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.725254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.120320 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -140.731 Base-Backbone interact. energy: 1.291 local terms energy: -135.500666 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -536.218356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.218356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.297774 (E_RNA) where: Base-Base interactions energy: -398.908 where: short stacking energy: -147.045 Base-Backbone interact. energy: -0.866 local terms energy: -137.523661 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -41.293 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -449.145231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.145231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.871855 (E_RNA) where: Base-Base interactions energy: -309.435 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.817 local terms energy: -148.619769 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -404.956909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.956909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.851068 (E_RNA) where: Base-Base interactions energy: -301.005 where: short stacking energy: -106.882 Base-Backbone interact. energy: 0.821 local terms energy: -108.666964 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -613.122040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.122040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.236047 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -169.898 Base-Backbone interact. energy: -0.000 local terms energy: -171.378737 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -599.805300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149843 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.005 local terms energy: -165.229379 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.065 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -598.092760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354930 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.003 local terms energy: -158.560620 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -588.542362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719169 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -162.921 Base-Backbone interact. energy: 1.001 local terms energy: -166.388249 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -590.089548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207406 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.000 local terms energy: -150.130555 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.534 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -574.652239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.652239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863300 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.006 local terms energy: -152.541792 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -526.134552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.134552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.560014 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -142.453 Base-Backbone interact. energy: 3.426 local terms energy: -146.851223 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -526.071337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.071337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375879 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -148.471 Base-Backbone interact. energy: -0.016 local terms energy: -129.886897 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -467.828211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.828211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.677142 (E_RNA) where: Base-Base interactions energy: -338.988 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.139 local terms energy: -130.550579 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -423.122943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.122943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.137040 (E_RNA) where: Base-Base interactions energy: -320.188 where: short stacking energy: -114.013 Base-Backbone interact. energy: 0.367 local terms energy: -109.315972 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -607.970265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.970265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182976 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.330 local terms energy: -169.635340 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.933 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -610.470288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.470288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.624638 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.239 local terms energy: -171.425743 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.250 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -599.400189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.400189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049150 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.002 local terms energy: -162.025650 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -582.819494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.061612 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.053606 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -578.910083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136347 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.166 local terms energy: -142.370975 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -563.287033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011912 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.049 local terms energy: -153.294099 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -562.561940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.561940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627712 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.178 local terms energy: -151.425545 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -518.696844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.696844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.705668 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -150.232 Base-Backbone interact. energy: 3.305 local terms energy: -125.605050 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -433.839429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.839429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.794241 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -117.624 Base-Backbone interact. energy: 3.398 local terms energy: -113.702911 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 2.955 (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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -486.488558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.488558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.892451 (E_RNA) where: Base-Base interactions energy: -360.387 where: short stacking energy: -127.505 Base-Backbone interact. energy: -0.002 local terms energy: -127.504020 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -610.430447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657755 (E_RNA) where: Base-Base interactions energy: -445.859 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.001 local terms energy: -165.258128 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.227 (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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -603.638691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879513 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.001 local terms energy: -165.948084 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -51.759 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -597.281928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456423 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.001 local terms energy: -161.054517 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -585.303657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499919 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.011 local terms energy: -154.466952 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.079 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -577.410884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776412 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.045 local terms energy: -157.557941 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -566.947102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.769629 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.007 local terms energy: -153.046956 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -552.678746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.155123 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.045 local terms energy: -139.268826 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -515.437366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.437366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.182484 (E_RNA) where: Base-Base interactions energy: -383.064 where: short stacking energy: -144.576 Base-Backbone interact. energy: 4.846 local terms energy: -138.964173 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -429.309457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.309457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.211213 (E_RNA) where: Base-Base interactions energy: -315.527 where: short stacking energy: -115.695 Base-Backbone interact. energy: 0.614 local terms energy: -116.298521 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -475.364736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.364736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.670508 (E_RNA) where: Base-Base interactions energy: -351.713 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.008 local terms energy: -127.949023 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -618.088051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.088051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.118242 (E_RNA) where: Base-Base interactions energy: -452.641 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.002 local terms energy: -165.474769 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -52.426 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: 96 Temperature: 0.950000 Total energy: -601.177105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606744 (E_RNA) where: Base-Base interactions energy: -441.037 where: short stacking energy: -173.045 Base-Backbone interact. energy: 0.104 local terms energy: -160.674044 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -596.681814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.681814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959990 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.002 local terms energy: -157.655536 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -48.348 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -596.424139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.424139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714239 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.001 local terms energy: -163.073903 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.789 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -573.366845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780834 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.004 local terms energy: -143.071302 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -573.275345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856338 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.003 local terms energy: -151.274109 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -549.597795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.980823 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.111 local terms energy: -136.402993 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -509.627351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.627351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.766727 (E_RNA) where: Base-Base interactions energy: -371.691 where: short stacking energy: -131.375 Base-Backbone interact. energy: 1.808 local terms energy: -141.883214 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -503.247417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.247417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802876 (E_RNA) where: Base-Base interactions energy: -371.908 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.327 local terms energy: -134.568471 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -414.536933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.536933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.001761 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -109.006 Base-Backbone interact. energy: 0.333 local terms energy: -126.899479 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -616.051097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.051097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216795 (E_RNA) where: Base-Base interactions energy: -450.017 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.001 local terms energy: -166.198142 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.311 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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.506695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547951 (E_RNA) where: Base-Base interactions energy: -438.756 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.001 local terms energy: -159.791098 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -50.654 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -592.688103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876897 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.018 local terms energy: -154.106647 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.207 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -585.118386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.299036 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.001 local terms energy: -153.002035 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.347 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -591.111780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501093 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.002 local terms energy: -155.646712 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -544.946024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.537359 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.011 local terms energy: -147.099959 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -44.436 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -583.018919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590706 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -161.837 Base-Backbone interact. energy: 0.361 local terms energy: -161.674436 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -516.685618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.685618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.446107 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.005 local terms energy: -134.963836 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 2.760 (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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -499.437361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.437361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.270964 (E_RNA) where: Base-Base interactions energy: -366.659 where: short stacking energy: -132.542 Base-Backbone interact. energy: 1.591 local terms energy: -136.202330 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -410.926894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.926894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638884 (E_RNA) where: Base-Base interactions energy: -300.975 where: short stacking energy: -110.310 Base-Backbone interact. energy: -0.971 local terms energy: -116.692565 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -620.978805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.978805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.024669 (E_RNA) where: Base-Base interactions energy: -450.167 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.000 local terms energy: -170.857400 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -608.651378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.090286 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.321561 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -595.684141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780422 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.001 local terms energy: -156.374612 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -589.777094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168505 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.026 local terms energy: -155.756492 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -588.170446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426166 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.422 local terms energy: -144.754023 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -543.205002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548175 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.047 local terms energy: -146.421254 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -573.806442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530091 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.323 local terms energy: -148.013831 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -569.217888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.217888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366581 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.158 local terms energy: -144.341815 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -494.762551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.762551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372393 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -133.947 Base-Backbone interact. energy: 1.269 local terms energy: -126.411809 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -477.109084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.109084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537003 (E_RNA) where: Base-Base interactions energy: -351.787 where: short stacking energy: -131.341 Base-Backbone interact. energy: -0.421 local terms energy: -127.329696 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 2.428 (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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -612.441639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.441639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.604348 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.177 local terms energy: -170.014400 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -49.162 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -595.944059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.944059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.088912 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.001 local terms energy: -155.756967 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -598.123256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.123256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351346 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.001 local terms energy: -155.211156 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.825 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -582.520934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568024 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.004 local terms energy: -150.923953 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -590.997305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060650 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.018 local terms energy: -155.499081 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -584.227688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632057 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.156 local terms energy: -151.737203 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -51.307 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -537.330826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.330826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724686 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.265 local terms energy: -137.758119 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -563.296710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791975 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.012 local terms energy: -145.271027 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -499.928664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.928664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.932302 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.030 local terms energy: -116.455303 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -509.246335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.930968 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -143.611 Base-Backbone interact. energy: 1.419 local terms energy: -125.321775 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -604.984620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.984620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096289 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.002 local terms energy: -162.659090 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -602.233943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337665 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.004 local terms energy: -162.650148 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -52.009 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -596.126058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.205200 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.003 local terms energy: -153.877304 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.253280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404798 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.070 local terms energy: -151.505974 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -582.740828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293774 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -159.926 Base-Backbone interact. energy: -1.163 local terms energy: -158.302723 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -581.402220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903044 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -166.347 Base-Backbone interact. energy: 0.803 local terms energy: -152.077198 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -572.527606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823619 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.001 local terms energy: -152.658944 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -52.157 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: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -534.957743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625985 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.566 local terms energy: -140.975546 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -41.453 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -496.038430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.038430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299694 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.350 local terms energy: -129.647235 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -501.233823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.233823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.360031 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -132.851 Base-Backbone interact. energy: 1.351 local terms energy: -127.652076 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -39.933 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.678208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829557 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -169.760 Base-Backbone interact. energy: 0.390 local terms energy: -165.257273 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -599.685143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.757837 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.003 local terms energy: -166.587580 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -47.541 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: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.376792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677145 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.003 local terms energy: -147.114618 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -590.282289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529027 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.000 local terms energy: -153.120873 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -578.237596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.237596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.432710 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.013 local terms energy: -141.257198 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -569.581802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.581802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826229 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.002 local terms energy: -139.135080 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -569.636252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.636252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792021 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.003 local terms energy: -151.717668 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.402 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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -536.206122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.206122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682850 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -146.515 Base-Backbone interact. energy: -0.449 local terms energy: -134.211588 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -44.667 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -486.648978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.648978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.160225 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -134.026 Base-Backbone interact. energy: 1.159 local terms energy: -119.882680 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -493.508393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.508393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.588360 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -134.951 Base-Backbone interact. energy: 1.366 local terms energy: -119.386626 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -609.169520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.271453 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.042 local terms energy: -168.302421 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -51.181 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -602.438819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686764 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -175.939 Base-Backbone interact. energy: -0.199 local terms energy: -157.010925 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.719 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -588.974366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.974366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094364 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.001 local terms energy: -149.097868 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -49.066 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: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -597.105293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452433 (E_RNA) where: Base-Base interactions energy: -440.896 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.009 local terms energy: -156.547066 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -580.243231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.243231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938145 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.001 local terms energy: -149.127347 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -566.052490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.052490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800415 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.192 local terms energy: -148.625665 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -571.020078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.020078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102258 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.032 local terms energy: -145.021325 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -535.672048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023711 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.160 local terms energy: -137.523657 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -44.299 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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -515.295975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.295975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.144288 (E_RNA) where: Base-Base interactions energy: -387.753 where: short stacking energy: -150.627 Base-Backbone interact. energy: 1.109 local terms energy: -129.499862 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -503.867313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.867313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370022 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -143.442 Base-Backbone interact. energy: 2.705 local terms energy: -134.229864 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 2.503 (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: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -602.826367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.826367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.026902 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.000 local terms energy: -161.733710 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.466 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -597.184262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.184262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316522 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.004811 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -590.183837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230240 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.000 local terms energy: -157.725321 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -589.754697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322485 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.008 local terms energy: -158.288486 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -573.447024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.447024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578655 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.000 local terms energy: -148.328125 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -48.698 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -567.456494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878360 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.140 local terms energy: -145.851663 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -567.994301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378741 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.042 local terms energy: -150.216379 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.384 (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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -529.687300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.104739 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.789 local terms energy: -119.041212 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -41.296 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: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -525.956036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.956036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.927583 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -150.999 Base-Backbone interact. energy: -1.065 local terms energy: -128.728568 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -496.988397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.988397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.956920 (E_RNA) where: Base-Base interactions energy: -358.652 where: short stacking energy: -131.551 Base-Backbone interact. energy: 1.166 local terms energy: -140.471398 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -606.836590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465285 (E_RNA) where: Base-Base interactions energy: -441.841 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.043 local terms energy: -165.930576 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -605.873929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.873929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.976444 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.000 local terms energy: -166.682251 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -593.521548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.521548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974436 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.005 local terms energy: -162.347524 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -581.010520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.688559 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.000 local terms energy: -158.916920 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -575.516896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381903 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.044 local terms energy: -155.218753 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -581.853281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346919 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.159 local terms energy: -166.677640 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -565.588990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173204 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.006 local terms energy: -145.663190 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -521.071211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.071211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.640915 (E_RNA) where: Base-Base interactions energy: -386.275 where: short stacking energy: -140.293 Base-Backbone interact. energy: 1.436 local terms energy: -136.801891 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -517.464621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.464621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.897904 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.379 local terms energy: -119.148399 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -486.903282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.903282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.945126 (E_RNA) where: Base-Base interactions energy: -369.198 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.289 local terms energy: -119.458667 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 2.042 (S_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: 105 Temperature: 0.900000 Total energy: -608.385166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.385166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920967 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -175.172 Base-Backbone interact. energy: -0.290 local terms energy: -163.436184 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.696 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -601.398741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.631508 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.002 local terms energy: -164.994809 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.395 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -596.836786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018780 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.001 local terms energy: -156.544239 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.140 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -573.551574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900427 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.005 local terms energy: -147.744296 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -582.294299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.294299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438601 (E_RNA) where: Base-Base interactions energy: -439.419 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.000 local terms energy: -145.441105 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -562.992289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208676 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.002 local terms energy: -144.029294 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -585.315068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885711 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.000 local terms energy: -154.217624 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.482 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -499.927565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.055235 (E_RNA) where: Base-Base interactions energy: -375.068 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.411 local terms energy: -127.575706 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -517.058149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.058149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.113084 (E_RNA) where: Base-Base interactions energy: -381.177 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.624 local terms energy: -136.312698 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -474.873907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.520758 (E_RNA) where: Base-Base interactions energy: -359.070 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.560 local terms energy: -118.890921 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.562908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709338 (E_RNA) where: Base-Base interactions energy: -446.615 where: short stacking energy: -174.293 Base-Backbone interact. energy: -0.002 local terms energy: -161.092714 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.816 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -599.893149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.893149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236776 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.001 local terms energy: -157.163758 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.633 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -586.252987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576359 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.575 local terms energy: -158.197391 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -581.621018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826540 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -151.257647 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.539 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: 106 Temperature: 1.100000 Total energy: -585.474706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788983 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.027 local terms energy: -159.076565 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -559.088670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.088670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440615 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.003 local terms energy: -135.318962 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -565.115936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.115936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875734 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.002 local terms energy: -142.615129 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.193 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -499.132386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.132386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.169767 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -146.922 Base-Backbone interact. energy: 1.415 local terms energy: -125.312720 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -503.691978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.691978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835427 (E_RNA) where: Base-Base interactions energy: -373.589 where: short stacking energy: -138.889 Base-Backbone interact. energy: -1.014 local terms energy: -131.233185 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.143 (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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -472.415768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.415768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.781185 (E_RNA) where: Base-Base interactions energy: -352.495 where: short stacking energy: -131.079 Base-Backbone interact. energy: 0.525 local terms energy: -124.811119 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 4.365 (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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -618.387901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.387901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575198 (E_RNA) where: Base-Base interactions energy: -453.152 where: short stacking energy: -177.746 Base-Backbone interact. energy: -0.003 local terms energy: -165.420394 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -53.110 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: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -605.478897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724216 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.000 local terms energy: -167.330143 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.468 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -595.031705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.031705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.178289 (E_RNA) where: Base-Base interactions energy: -445.275 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.002 local terms energy: -149.900942 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -50.722 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -586.303753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.303753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557002 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.005 local terms energy: -155.595192 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -580.648636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917957 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.072 local terms energy: -149.581400 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.877 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -574.189002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.189002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515239 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.126 local terms energy: -151.612154 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -568.158799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462754 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.003 local terms energy: -146.235982 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.304 (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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -516.804912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.804912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.331412 (E_RNA) where: Base-Base interactions energy: -389.494 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.575 local terms energy: -127.262917 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -499.680893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.524209 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.794 local terms energy: -134.704481 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -511.075807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.075807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671713 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.483 local terms energy: -119.208826 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.284157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.284157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.400158 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.002 local terms energy: -169.182042 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -603.297505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433598 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.003 local terms energy: -164.004412 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -586.935058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.935058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935427 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.197 local terms energy: -156.546288 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -591.890158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007940 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.006 local terms energy: -161.324893 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -583.901241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.901241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242288 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.001 local terms energy: -153.725202 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.585 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -575.105632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334041 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.124 local terms energy: -152.832670 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -525.085412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386979 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -139.808 Base-Backbone interact. energy: 0.604 local terms energy: -132.735118 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -544.196795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.196795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769862 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.003 local terms energy: -141.506129 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -493.457109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.457109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.299832 (E_RNA) where: Base-Base interactions energy: -379.596 where: short stacking energy: -140.322 Base-Backbone interact. energy: 2.950 local terms energy: -122.654324 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -480.871578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.871578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.325137 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -141.605 Base-Backbone interact. energy: 5.754 local terms energy: -128.044300 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 2.454 (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: 109 Temperature: 0.900000 Total energy: -608.838984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.838984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022186 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.002 local terms energy: -171.277892 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -602.945836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252647 (E_RNA) where: Base-Base interactions energy: -447.853 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.014 local terms energy: -155.572506 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -599.061461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295166 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.243 local terms energy: -167.460750 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -50.160 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -591.612794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902198 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.122 local terms energy: -162.316536 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -50.371 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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -588.128880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308346 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.002 local terms energy: -159.881356 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -588.628553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136849 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.001 local terms energy: -162.753293 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.508 (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: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -536.154003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.154003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.490325 (E_RNA) where: Base-Base interactions energy: -401.170 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.152 local terms energy: -135.167854 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -39.369 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -547.508431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.508431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277945 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.044 local terms energy: -139.309246 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -500.044088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.044088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009563 (E_RNA) where: Base-Base interactions energy: -369.379 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.331 local terms energy: -138.816717 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -486.706042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.706042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.241908 (E_RNA) where: Base-Base interactions energy: -362.287 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.139 local terms energy: -125.815416 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 1.536 (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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -607.333913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783815 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.008 local terms energy: -163.633279 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -49.685 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -600.824281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271996 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.002 local terms energy: -152.344035 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -593.364783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441278 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.002 local terms energy: -158.607075 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.796 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -593.068678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141932 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.003 local terms energy: -153.300348 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -588.552402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841883 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.009 local terms energy: -162.350850 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -571.588831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.725956 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.173 local terms energy: -152.022364 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -545.640342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.640342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055380 (E_RNA) where: Base-Base interactions energy: -420.533 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.024 local terms energy: -125.692232 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -533.111562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.111562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.348368 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.594 local terms energy: -129.156995 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -493.973583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.973583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016629 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -138.611 Base-Backbone interact. energy: 1.131 local terms energy: -122.236294 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -482.827643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.342014 (E_RNA) where: Base-Base interactions energy: -363.053 where: short stacking energy: -140.236 Base-Backbone interact. energy: -0.389 local terms energy: -124.884826 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 4.514 (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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -611.889540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.889540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208531 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.238 local terms energy: -171.428994 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.428 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -600.321322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.990977 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.003 local terms energy: -163.701908 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -595.810106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911260 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.004 local terms energy: -156.301540 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -596.386500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616210 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.363 local terms energy: -149.603563 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.384 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -585.437673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811008 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.003 local terms energy: -151.453537 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -574.278550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.278550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452612 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.003 local terms energy: -151.863984 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -549.470513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984623 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.602 local terms energy: -136.909023 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -45.047 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: 111 Temperature: 1.250000 Total energy: -512.436774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.436774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.882058 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.493 local terms energy: -119.584093 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -489.603073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392083 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -128.039 Base-Backbone interact. energy: 0.050 local terms energy: -119.250800 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -475.903515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.903515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.345891 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -127.741 Base-Backbone interact. energy: 0.117 local terms energy: -139.430727 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 4.442 (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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -612.849663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.849663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950178 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.001 local terms energy: -171.084511 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -603.282382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531133 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.001 local terms energy: -168.959144 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -593.142628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.142628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456569 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.001 local terms energy: -161.522502 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -601.438372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659878 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.004 local terms energy: -166.517213 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -597.490171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.811743 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.127 local terms energy: -168.701281 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.934 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -578.640330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.953001 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.043 local terms energy: -155.081293 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -543.792369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024454 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.002 local terms energy: -141.352322 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -503.196682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.196682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.006839 (E_RNA) where: Base-Base interactions energy: -377.189 where: short stacking energy: -137.345 Base-Backbone interact. energy: 0.063 local terms energy: -126.881156 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -505.234199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969889 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.244 local terms energy: -137.039885 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -487.330871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.330871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.210264 (E_RNA) where: Base-Base interactions energy: -347.877 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.011 local terms energy: -141.322231 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.666825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.666825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.983503 (E_RNA) where: Base-Base interactions energy: -437.187 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.000 local terms energy: -169.796257 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -52.308 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: 113 Temperature: 0.950000 Total energy: -605.660079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.660079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767665 (E_RNA) where: Base-Base interactions energy: -446.434 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.001 local terms energy: -159.333205 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.133 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -604.863253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.863253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065411 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.005 local terms energy: -160.831512 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.662 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: 113 Temperature: 1.050000 Total energy: -585.675716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841933 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -154.234057 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -582.943335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.135538 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -165.668 Base-Backbone interact. energy: 0.818 local terms energy: -151.770729 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.605 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -583.033854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.033854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220402 (E_RNA) where: Base-Base interactions energy: -418.638 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.282 local terms energy: -164.299713 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.620 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: 113 Temperature: 1.200000 Total energy: -556.110217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309957 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.004 local terms energy: -145.904485 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.995 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -522.986110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.986110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764042 (E_RNA) where: Base-Base interactions energy: -389.202 where: short stacking energy: -136.811 Base-Backbone interact. energy: 1.006 local terms energy: -135.567441 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -504.210077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790238 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.615 local terms energy: -125.765619 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 8.580 (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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -507.895912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.459300 (E_RNA) where: Base-Base interactions energy: -385.663 where: short stacking energy: -143.224 Base-Backbone interact. energy: 0.671 local terms energy: -123.467218 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -45.040 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: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -607.926363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.926363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.017863 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.002 local terms energy: -158.911159 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.938 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -602.807412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.045485 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.123 local terms energy: -166.164886 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -601.128784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195397 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.002 local terms energy: -162.147359 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -601.198922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.358386 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.007 local terms energy: -163.869406 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -597.538489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.538489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647327 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.002 local terms energy: -157.170704 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.577 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: 114 Temperature: 1.150000 Total energy: -573.943436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118940 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -159.690 Base-Backbone interact. energy: 1.137 local terms energy: -158.228365 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -572.722995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985580 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.002 local terms energy: -146.288858 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -511.585078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.585078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.580878 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -137.183 Base-Backbone interact. energy: 0.151 local terms energy: -135.303121 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -543.510659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.510659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.979992 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -158.442 Base-Backbone interact. energy: 0.079 local terms energy: -130.286507 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -44.817 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: 114 Temperature: 1.350000 Total energy: -490.298005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.298005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.193622 (E_RNA) where: Base-Base interactions energy: -374.393 where: short stacking energy: -141.009 Base-Backbone interact. energy: -0.393 local terms energy: -121.407971 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -618.674953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.674953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.869244 (E_RNA) where: Base-Base interactions energy: -450.962 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.001 local terms energy: -167.905677 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.771301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005695 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.574 local terms energy: -163.196832 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -51.182 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: 115 Temperature: 1.000000 Total energy: -597.899133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.899133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119330 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.001 local terms energy: -156.725351 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -589.423134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.722079 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.001 local terms energy: -158.693953 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.802 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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -579.999624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307945 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.000 local terms energy: -149.004032 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.719 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -584.426637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.426637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797669 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.042 local terms energy: -150.240055 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.054 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -565.602909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.003390 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -162.995 Base-Backbone interact. energy: 0.354 local terms energy: -140.424311 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.973 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -540.565033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043254 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.290 local terms energy: -127.025773 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -485.952653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282500 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -132.547 Base-Backbone interact. energy: 1.280 local terms energy: -126.998170 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -466.639244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.639244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.753034 (E_RNA) where: Base-Base interactions energy: -358.903 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.224 local terms energy: -117.626268 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 10.114 (S_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: 116 Temperature: 0.900000 Total energy: -614.242534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.242534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.528418 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.000 local terms energy: -166.015098 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -603.601665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.601665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665989 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.998243 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -601.013071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.227229 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.003 local terms energy: -165.365031 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -50.381 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: 116 Temperature: 1.050000 Total energy: -589.611521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965231 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.212 local terms energy: -158.055285 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -577.001524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515721 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.242 local terms energy: -153.181732 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.338 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -582.143289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469775 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.292 local terms energy: -153.285889 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -47.257 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -572.438228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913128 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.023 local terms energy: -138.764683 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -51.992 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -548.149179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.149179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.535684 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.008 local terms energy: -132.436295 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -503.840601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.840601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.679959 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -138.582 Base-Backbone interact. energy: 3.328 local terms energy: -128.852431 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -455.093297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.093297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.627739 (E_RNA) where: Base-Base interactions energy: -328.406 where: short stacking energy: -121.636 Base-Backbone interact. energy: -1.339 local terms energy: -134.892955 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -617.158128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.158128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.229340 (E_RNA) where: Base-Base interactions energy: -448.937 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.002 local terms energy: -168.291017 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -609.027734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.131061 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.000 local terms energy: -172.416136 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.398 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -595.207125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518899 (E_RNA) where: Base-Base interactions energy: -446.134 where: short stacking energy: -177.288 Base-Backbone interact. energy: -0.001 local terms energy: -149.383693 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -592.899884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.899884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098157 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.128 local terms energy: -159.453259 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -593.777381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997109 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.002 local terms energy: -151.889296 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -580.688449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.688449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805647 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.027 local terms energy: -157.632613 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -47.566 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -571.448341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883581 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.013 local terms energy: -145.347799 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -549.291706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.291706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862388 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.623 local terms energy: -144.922681 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -498.257035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.257035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.228092 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -144.856 Base-Backbone interact. energy: 1.954 local terms energy: -129.118060 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.380 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: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -467.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.538418 (E_RNA) where: Base-Base interactions energy: -348.818 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.643 local terms energy: -121.044600 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -615.095733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.095733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.212780 (E_RNA) where: Base-Base interactions energy: -452.731 where: short stacking energy: -178.472 Base-Backbone interact. energy: -0.000 local terms energy: -162.481178 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.218 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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -606.518308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.518308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.157251 (E_RNA) where: Base-Base interactions energy: -446.036 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.002 local terms energy: -161.119137 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -52.015 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -591.430205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536584 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.005 local terms energy: -157.225960 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -582.170028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531728 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.000 local terms energy: -153.648138 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -581.454279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.454279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670933 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.003 local terms energy: -153.364394 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.580 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -577.314589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603178 (E_RNA) where: Base-Base interactions energy: -426.230 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.001 local terms energy: -151.372361 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -47.832 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: 118 Temperature: 1.200000 Total energy: -553.964308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.964308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293716 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.576 local terms energy: -144.597005 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -565.658139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186085 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.072 local terms energy: -143.817741 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -52.811 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -463.788892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.788892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.695483 (E_RNA) where: Base-Base interactions energy: -344.614 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.614 local terms energy: -124.271437 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -481.721549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.146163 (E_RNA) where: Base-Base interactions energy: -362.140 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.324 local terms energy: -119.682084 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -37.455 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: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -614.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.890405 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -174.838 Base-Backbone interact. energy: -0.000 local terms energy: -172.331959 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -51.118 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: 119 Temperature: 0.950000 Total energy: -604.313770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.313770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594553 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.282 local terms energy: -163.245015 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.326 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -596.617760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.617760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918389 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -166.452890 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -587.324887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.324887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606263 (E_RNA) where: Base-Base interactions energy: -427.430 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.001 local terms energy: -160.175301 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.120 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: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -574.871690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.871690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352526 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.009 local terms energy: -151.743937 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -576.489748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.489748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244524 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.004 local terms energy: -157.800376 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -566.915402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090251 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.055 local terms energy: -151.515168 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -566.223635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.448910 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.008 local terms energy: -154.020799 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -469.605744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.605744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.212675 (E_RNA) where: Base-Base interactions energy: -349.883 where: short stacking energy: -126.764 Base-Backbone interact. energy: 1.608 local terms energy: -125.937483 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -474.303484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.315352 (E_RNA) where: Base-Base interactions energy: -360.544 where: short stacking energy: -128.266 Base-Backbone interact. energy: -0.596 local terms energy: -114.175224 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.846988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.193159 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.007 local terms energy: -164.079543 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -53.127 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -609.621131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.685387 (E_RNA) where: Base-Base interactions energy: -454.509 where: short stacking energy: -178.291 Base-Backbone interact. energy: -0.004 local terms energy: -155.172631 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.159518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.159518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.592874 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.003 local terms energy: -152.512518 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -592.240518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370918 (E_RNA) where: Base-Base interactions energy: -437.942 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.005 local terms energy: -154.424139 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -584.580705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884789 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.291 local terms energy: -154.582813 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -47.516 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -572.821066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942743 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.002 local terms energy: -148.882761 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.885 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -569.646362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.646362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952261 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.001 local terms energy: -154.453705 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -566.023554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.023554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.696816 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.044 local terms energy: -150.345353 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.406 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -470.909544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.909544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173968 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -132.015 Base-Backbone interact. energy: 0.214 local terms energy: -136.154606 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -473.416390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.416390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.088094 (E_RNA) where: Base-Base interactions energy: -345.402 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.369 local terms energy: -131.316549 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 3.672 (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: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -614.166372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.208250 (E_RNA) where: Base-Base interactions energy: -451.676 where: short stacking energy: -176.499 Base-Backbone interact. energy: -0.001 local terms energy: -162.531764 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.802 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -605.268860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.268860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587897 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -175.185 Base-Backbone interact. energy: -0.001 local terms energy: -163.173594 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -595.986858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282313 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.003 local terms energy: -156.123443 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -581.744216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155528 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.004 local terms energy: -145.758317 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -583.551069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879019 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.004 local terms energy: -151.067027 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.858 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -589.752750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.752750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122645 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.002 local terms energy: -160.137501 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -560.838548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441912 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.002 local terms energy: -147.649362 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -571.334914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751107 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.012 local terms energy: -162.406699 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.505 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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -467.042434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.042434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.343786 (E_RNA) where: Base-Base interactions energy: -342.330 where: short stacking energy: -125.052 Base-Backbone interact. energy: 0.138 local terms energy: -134.298130 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -479.665094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.665094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.886291 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.630 local terms energy: -130.517693 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -611.287472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.458784 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.587 local terms energy: -163.894790 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -604.715548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765274 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.156 local terms energy: -161.972221 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -589.823359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380675 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.003 local terms energy: -159.720004 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.027 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -575.490715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938908 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.001 local terms energy: -159.324340 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.419 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -583.520659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968066 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.003 local terms energy: -152.994733 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -578.886626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.886626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258960 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.002 local terms energy: -148.324909 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -569.057773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415903 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.048 local terms energy: -142.071995 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -565.472958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072796 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.005 local terms energy: -137.440227 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -491.580952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.691516 (E_RNA) where: Base-Base interactions energy: -370.259 where: short stacking energy: -142.840 Base-Backbone interact. energy: 2.072 local terms energy: -125.504415 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 2.111 (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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -460.666736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.666736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.361386 (E_RNA) where: Base-Base interactions energy: -346.010 where: short stacking energy: -132.402 Base-Backbone interact. energy: 0.751 local terms energy: -120.725212 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -615.346382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.346382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.561440 (E_RNA) where: Base-Base interactions energy: -451.748 where: short stacking energy: -175.938 Base-Backbone interact. energy: -0.002 local terms energy: -163.811532 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -600.979441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256794 (E_RNA) where: Base-Base interactions energy: -439.155 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.000 local terms energy: -162.101444 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -592.140545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.140545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.345457 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.005 local terms energy: -160.607524 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.406 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -584.466306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.466306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653477 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.008 local terms energy: -155.913212 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -582.470405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639357 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.008 local terms energy: -145.044750 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.262 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -574.946665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088478 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.001 local terms energy: -153.113818 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -572.411754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.411754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.539696 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.037 local terms energy: -149.651594 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.635 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: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -578.442167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.442167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637275 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.016 local terms energy: -154.582935 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.577 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: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -511.403145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.403145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877057 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -138.998 Base-Backbone interact. energy: 7.157 local terms energy: -128.376391 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -463.417290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.417290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.226209 (E_RNA) where: Base-Base interactions energy: -348.052 where: short stacking energy: -136.774 Base-Backbone interact. energy: 1.204 local terms energy: -127.762083 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -605.816002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010117 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.001 local terms energy: -162.015307 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.323101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607399 (E_RNA) where: Base-Base interactions energy: -446.831 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.239 local terms energy: -159.537479 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -599.015131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.256996 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.001 local terms energy: -153.973677 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.932 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: 124 Temperature: 1.050000 Total energy: -590.413644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.643922 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.003 local terms energy: -153.046919 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.363 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -579.893338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.238615 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.854 local terms energy: -149.249563 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.053 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -577.551732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.551732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.095238 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.158 local terms energy: -147.231418 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.862 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -565.806825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.806825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070240 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.003 local terms energy: -140.590644 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -571.007784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667917 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.002 local terms energy: -156.691898 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -500.179812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.179812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.302790 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -138.589 Base-Backbone interact. energy: 0.069 local terms energy: -132.607743 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -473.167047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.915068 (E_RNA) where: Base-Base interactions energy: -354.382 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.631 local terms energy: -123.945624 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.673530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.673530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.778283 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -171.597123 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -52.145 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: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -610.582213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293608 (E_RNA) where: Base-Base interactions energy: -441.739 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.001 local terms energy: -169.553997 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.075 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: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -602.536430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.536430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701414 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.002 local terms energy: -160.262946 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -588.510344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.510344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.088408 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.010 local terms energy: -159.561322 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -51.986 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -569.966879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369307 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.021 local terms energy: -153.180938 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -45.603 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -581.260820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733290 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.219 local terms energy: -157.112223 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.363 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -560.662858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977255 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.045 local terms energy: -147.862361 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.826 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: 125 Temperature: 1.250000 Total energy: -569.115316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.115316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166498 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.005 local terms energy: -148.495111 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.918 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: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -495.874885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.874885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.592832 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -146.582 Base-Backbone interact. energy: 4.106 local terms energy: -111.918215 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -473.819447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.453511 (E_RNA) where: Base-Base interactions energy: -338.068 where: short stacking energy: -134.063 Base-Backbone interact. energy: 0.067 local terms energy: -139.980819 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -610.778324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.778324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.150634 (E_RNA) where: Base-Base interactions energy: -439.396 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.001 local terms energy: -171.753598 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -52.726 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: 126 Temperature: 0.950000 Total energy: -603.620457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831898 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.000 local terms energy: -162.045612 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -603.089205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.427315 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.001 local terms energy: -164.410442 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.291 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: 126 Temperature: 1.050000 Total energy: -590.228478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.228478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509400 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.042 local terms energy: -149.801675 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -47.305 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -573.793109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.793109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869485 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.050 local terms energy: -150.277889 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -49.957 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -578.555069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093914 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.003 local terms energy: -158.966545 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -576.720459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.720459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066222 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.003 local terms energy: -146.708836 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -567.109870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.109870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.562516 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.006 local terms energy: -141.097962 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -50.213 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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -512.482592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.482592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.202858 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.406 local terms energy: -132.864686 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -459.886929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.886929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.352710 (E_RNA) where: Base-Base interactions energy: -339.601 where: short stacking energy: -124.821 Base-Backbone interact. energy: -0.318 local terms energy: -124.433838 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 4.466 (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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -617.843443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.843443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.022944 (E_RNA) where: Base-Base interactions energy: -451.908 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.001 local terms energy: -166.113097 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -52.406 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: 127 Temperature: 0.950000 Total energy: -603.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516077 (E_RNA) where: Base-Base interactions energy: -442.483 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.004 local terms energy: -161.028721 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -599.097340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228041 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.002 local terms energy: -165.431815 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.369 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: 127 Temperature: 1.050000 Total energy: -577.199712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566887 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.003 local terms energy: -146.912716 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -580.084792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474538 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.005 local terms energy: -147.652466 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -578.714028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114464 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.122 local terms energy: -155.384488 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -562.917015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.917015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.353974 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.009 local terms energy: -145.986603 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -559.735899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.735899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.941489 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.001 local terms energy: -143.938147 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.395 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -517.411028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.411028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530922 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.986 local terms energy: -134.929251 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 1.120 (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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -491.847183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.847183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579550 (E_RNA) where: Base-Base interactions energy: -362.695 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.267 local terms energy: -134.673488 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -612.199910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285569 (E_RNA) where: Base-Base interactions energy: -447.024 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.001 local terms energy: -165.261324 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -603.124963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412114 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.045 local terms energy: -160.260011 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -594.262919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.262919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.426311 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.000 local terms energy: -159.213981 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.403545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582622 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -154.487557 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -576.229590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637785 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.001 local terms energy: -149.766968 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -565.421771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.150203 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.004 local terms energy: -141.646729 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -48.838 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -565.514849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107875 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.003 local terms energy: -144.170591 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.618 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: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -559.064787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.326923 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.007 local terms energy: -140.137007 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -524.899309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.746366 (E_RNA) where: Base-Base interactions energy: -394.627 where: short stacking energy: -148.527 Base-Backbone interact. energy: 0.071 local terms energy: -131.190593 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -41.377 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -482.993416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.727913 (E_RNA) where: Base-Base interactions energy: -351.502 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.265 local terms energy: -135.329193 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.269491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.269491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.518026 (E_RNA) where: Base-Base interactions energy: -444.035 where: short stacking energy: -176.120 Base-Backbone interact. energy: -0.001 local terms energy: -169.481831 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -605.600672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760173 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -162.706174 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.571 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -603.860117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.860117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.963908 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.001 local terms energy: -157.333572 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -587.783407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895347 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.001 local terms energy: -150.572233 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -581.143547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530688 (E_RNA) where: Base-Base interactions energy: -420.752 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.002 local terms energy: -161.356160 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -570.987355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.352959 (E_RNA) where: Base-Base interactions energy: -426.231 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.002 local terms energy: -145.120492 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -568.351578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526811 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.000 local terms energy: -140.779688 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -559.327908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.609552 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.123 local terms energy: -144.101321 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -534.393829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.393829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.817443 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -141.097 Base-Backbone interact. energy: 2.254 local terms energy: -153.725005 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -40.663 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: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -493.942020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.942020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.043421 (E_RNA) where: Base-Base interactions energy: -373.692 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.165 local terms energy: -122.186620 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 2.101 (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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -613.918098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.054517 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.279 local terms energy: -169.611941 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -50.762 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -604.310903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550163 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.181 local terms energy: -160.533929 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -591.632145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.933725 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.003 local terms energy: -153.893083 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.628 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: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -594.593123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746411 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.002 local terms energy: -151.017136 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -577.878876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112298 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.608 local terms energy: -158.193842 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -572.189024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709223 (E_RNA) where: Base-Base interactions energy: -420.076 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.000 local terms energy: -152.633184 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -564.582952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.582952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218589 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.001 local terms energy: -141.296261 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -47.686 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -559.424174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.424174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779724 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.013 local terms energy: -143.245176 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -509.639041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.639041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.339467 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -140.688 Base-Backbone interact. energy: 0.403 local terms energy: -125.720704 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -40.836 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -513.880657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.880657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.238794 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.501 local terms energy: -129.782701 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -610.067598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.067598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.121886 (E_RNA) where: Base-Base interactions energy: -451.944 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.001 local terms energy: -158.177135 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -603.204525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.204525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503741 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.164 local terms energy: -162.891220 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -599.568849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.568849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830153 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.001 local terms energy: -159.529441 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -598.091649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769550 (E_RNA) where: Base-Base interactions energy: -448.244 where: short stacking energy: -175.853 Base-Backbone interact. energy: -0.001 local terms energy: -150.895224 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -579.357321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634556 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.002 local terms energy: -151.232581 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -568.374929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.374929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618404 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.581 local terms energy: -144.950313 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -567.250909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559197 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.001 local terms energy: -145.885780 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -562.964530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323920 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.002 local terms energy: -148.713462 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -494.679108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.228786 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.515 local terms energy: -114.817459 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -506.304182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.304182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.327705 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -135.688 Base-Backbone interact. energy: -0.237 local terms energy: -133.227690 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -607.837790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.107444 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.239 local terms energy: -167.595192 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.067 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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.452156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614026 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.001 local terms energy: -161.788838 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.054213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371073 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.567 local terms energy: -157.677691 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -596.030014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441048 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.485242 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -570.090481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630460 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.004 local terms energy: -141.025423 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -574.735039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.735039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.514296 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -145.361008 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -581.734043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001146 (E_RNA) where: Base-Base interactions energy: -422.519 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.000 local terms energy: -159.481343 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.075 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: 132 Temperature: 1.250000 Total energy: -546.616389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939818 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.002 local terms energy: -135.294929 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -510.311532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.311532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.683676 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -150.909 Base-Backbone interact. energy: 3.612 local terms energy: -131.625906 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -42.002 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -511.325654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.325654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.736454 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.055 local terms energy: -126.965899 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -615.966377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.966377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.205396 (E_RNA) where: Base-Base interactions energy: -445.623 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.000 local terms energy: -170.581780 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.829 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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -611.017993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204860 (E_RNA) where: Base-Base interactions energy: -448.760 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.002 local terms energy: -162.443578 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -599.459619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.459619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.607829 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.001 local terms energy: -158.449867 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -577.754354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022128 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.049 local terms energy: -148.064451 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -47.582 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: 133 Temperature: 1.100000 Total energy: -587.872503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.707507 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.003 local terms energy: -164.052476 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -574.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067339 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.004 local terms energy: -151.876100 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -572.465211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732263 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.042 local terms energy: -145.048013 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -47.499 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -515.584828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.584828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.440119 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -151.255 Base-Backbone interact. energy: 0.273 local terms energy: -136.931010 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.855 (S_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: 133 Temperature: 1.300000 Total energy: -556.556345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.556345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797990 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.163 local terms energy: -145.086686 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -500.282757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.282757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.335520 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.994 local terms energy: -127.813724 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -614.315464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.315464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463265 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -176.123 Base-Backbone interact. energy: -0.004 local terms energy: -169.001762 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -597.644182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.743276 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.014 local terms energy: -158.037093 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -582.468046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.468046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706207 (E_RNA) where: Base-Base interactions energy: -426.081 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.165 local terms energy: -156.460715 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -591.697078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.697078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891434 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.016 local terms energy: -154.880033 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.194 (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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -593.478181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.695597 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.123 local terms energy: -154.618753 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -587.666629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187029 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.001 local terms energy: -161.859973 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -563.064654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435158 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.005 local terms energy: -149.540995 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.159 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: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -514.321174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.321174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.718283 (E_RNA) where: Base-Base interactions energy: -377.719 where: short stacking energy: -134.579 Base-Backbone interact. energy: -0.168 local terms energy: -136.831345 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -41.649 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: 134 Temperature: 1.300000 Total energy: -535.189675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.189675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.864097 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.660 local terms energy: -133.270786 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -550.761274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.761274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.208322 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.001 local terms energy: -147.385101 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -605.450886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.550680 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.046 local terms energy: -166.661814 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -604.772925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885036 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.001 local terms energy: -164.394607 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -588.047323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.047323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389288 (E_RNA) where: Base-Base interactions energy: -432.956 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.044 local terms energy: -155.389624 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.021024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.021024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738210 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -162.335105 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.310 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -589.420274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541001 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.001 local terms energy: -154.975216 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.416 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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -578.682381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938114 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.000 local terms energy: -145.983304 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.679 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -560.713065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.713065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.253286 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.004 local terms energy: -153.020420 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -536.739738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.739738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268652 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.293 local terms energy: -125.510377 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -508.239324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.239324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453069 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -137.229 Base-Backbone interact. energy: 2.226 local terms energy: -137.966784 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -540.056950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.056950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596333 (E_RNA) where: Base-Base interactions energy: -399.444 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.006 local terms energy: -141.146369 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -606.333852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.550392 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.005 local terms energy: -162.035815 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -602.336486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.474550 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -175.078 Base-Backbone interact. energy: -0.532 local terms energy: -159.520846 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.617 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -592.131589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325092 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.617 local terms energy: -154.507725 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -584.606570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019288 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.042 local terms energy: -150.099995 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -583.491249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.134983 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.005 local terms energy: -154.437551 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -577.928056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122723 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.000 local terms energy: -139.463650 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.714 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: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -550.469050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.469050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863299 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.207 local terms energy: -139.612327 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -565.910122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.430606 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.123 local terms energy: -144.426290 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -570.103650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336002 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.011 local terms energy: -151.526652 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -507.087951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.087951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.598131 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -136.723 Base-Backbone interact. energy: 0.164 local terms energy: -132.722319 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -614.937937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.937937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.016691 (E_RNA) where: Base-Base interactions energy: -452.464 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.000 local terms energy: -162.552657 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -604.634207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.634207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.700460 (E_RNA) where: Base-Base interactions energy: -442.200 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.001 local terms energy: -162.499611 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -46.699 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: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -596.172695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746644 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -164.287 Base-Backbone interact. energy: 1.542 local terms energy: -167.310864 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.574 (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: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -585.012829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166551 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.002 local terms energy: -150.031392 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.117 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -581.282022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.282022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356836 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.002 local terms energy: -148.596191 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -570.733987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278323 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.000 local terms energy: -149.899658 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -559.980405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.201267 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -151.718 Base-Backbone interact. energy: -1.069 local terms energy: -144.744985 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -43.542 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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -572.629015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.805422 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -166.893 Base-Backbone interact. energy: 0.078 local terms energy: -141.927816 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -565.834876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.834876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553628 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.001 local terms energy: -154.797021 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -494.042101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.042101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.657162 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -131.125 Base-Backbone interact. energy: 3.122 local terms energy: -132.402085 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 2.615 (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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.435423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.435423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.519311 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.001 local terms energy: -166.441805 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -602.926959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274481 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.042 local terms energy: -172.477954 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -588.798908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085690 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.043 local terms energy: -156.982554 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -583.380315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626797 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.280 local terms energy: -156.020037 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.308 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: 138 Temperature: 1.100000 Total energy: -582.603299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068116 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.713348 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -580.224411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.224411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307381 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.002 local terms energy: -159.626424 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -577.295741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.295741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772353 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.022 local terms energy: -145.075028 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.203 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -549.871023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.871023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.041317 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.717 local terms energy: -142.832223 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -510.461143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.461143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.308776 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.054 local terms energy: -129.837816 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -559.925764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.925764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.268735 (E_RNA) where: Base-Base interactions energy: -419.781 where: short stacking energy: -163.549 Base-Backbone interact. energy: 0.436 local terms energy: -140.924162 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -613.889503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.889503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979818 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.001 local terms energy: -166.146485 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.777 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: 139 Temperature: 0.950000 Total energy: -604.547154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709886 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.001 local terms energy: -159.398286 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -587.211934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606649 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.002 local terms energy: -160.210497 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.309 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -588.965009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.121002 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.239 local terms energy: -156.462647 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -588.206773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344920 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.001 local terms energy: -152.984974 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -47.823 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -583.190367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761301 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.239 local terms energy: -162.302391 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -49.370 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -556.791903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116909 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.156 local terms energy: -138.907978 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -549.857591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.857591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989691 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.218 local terms energy: -134.363273 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -524.328300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.328300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.514774 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -146.335 Base-Backbone interact. energy: 2.190 local terms energy: -120.837802 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -40.296 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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -553.032214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.032214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861468 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.008 local terms energy: -146.071539 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -617.675449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.675449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.704540 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.001 local terms energy: -173.315958 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -51.512 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -608.880749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.880749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981663 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.003 local terms energy: -166.264533 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -585.153796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.153796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710509 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.020 local terms energy: -152.762478 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -582.458383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012999 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.576 local terms energy: -145.189130 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -590.472671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.725400 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -158.718405 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.081 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -578.127741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.127741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436955 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.004 local terms energy: -152.878067 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -566.072371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292480 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.000 local terms energy: -142.249842 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -554.906841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158837 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.003 local terms energy: -138.326996 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.495 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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -545.076318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.308139 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.005 local terms energy: -134.226728 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -44.692 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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -528.300869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.300869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.752840 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.956 local terms energy: -129.847436 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -601.107289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234708 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.280 local terms energy: -163.223813 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -589.447740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852337 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -169.049 Base-Backbone interact. energy: 0.881 local terms energy: -153.215313 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.169 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.441174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753167 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.001 local terms energy: -163.825001 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -586.390720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931639 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.002 local terms energy: -161.788914 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -574.226666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730378 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.003 local terms energy: -151.641267 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -49.127 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: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -580.684452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.684452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929528 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.001 local terms energy: -153.722912 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -560.583115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.583115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857601 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.003 local terms energy: -154.455629 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -549.119720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557423 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.055 local terms energy: -135.141341 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -51.034 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -543.794439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.377004 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.001 local terms energy: -151.992671 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -533.579154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.579154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952646 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.777 local terms energy: -135.441022 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.317 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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -608.882850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.233971 (E_RNA) where: Base-Base interactions energy: -448.208 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.001 local terms energy: -161.025147 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.460 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -589.904861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.222752 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.239 local terms energy: -153.540498 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -596.022439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.022439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269405 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.001 local terms energy: -150.488484 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -587.266299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311438 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.000 local terms energy: -153.543708 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.389 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -587.746096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315415 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.159 local terms energy: -165.009089 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -583.345094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551094 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.013 local terms energy: -148.465021 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -574.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968449 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.095 local terms energy: -151.886448 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -47.495 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -554.817581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.817581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.096434 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.014 local terms energy: -144.631970 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -535.499300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.894633 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.118 local terms energy: -131.012628 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -43.592 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -525.187993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.187993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.226947 (E_RNA) where: Base-Base interactions energy: -393.850 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.015 local terms energy: -132.361970 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -617.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.157624 (E_RNA) where: Base-Base interactions energy: -452.408 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.000 local terms energy: -165.749003 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -600.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.047374 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.006 local terms energy: -170.427256 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -598.506294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.606179 (E_RNA) where: Base-Base interactions energy: -447.989 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.001 local terms energy: -150.615948 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.089 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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.266257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.266257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.475954 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.003 local terms energy: -150.450829 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -588.998030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193041 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -168.861 Base-Backbone interact. energy: 0.102 local terms energy: -159.486239 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -575.216178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.216178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571020 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.021 local terms energy: -145.191140 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -572.929783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275248 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.000 local terms energy: -144.874924 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.544 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: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -559.656783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915797 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.120 local terms energy: -148.200859 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -538.976164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.119019 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.412 local terms energy: -135.787333 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.143 (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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -554.209270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.209270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587322 (E_RNA) where: Base-Base interactions energy: -407.924 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.282 local terms energy: -146.381217 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -602.119838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.119838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.146585 (E_RNA) where: Base-Base interactions energy: -443.381 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.366 local terms energy: -158.963171 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -609.563386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.563386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.729367 (E_RNA) where: Base-Base interactions energy: -446.816 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.000 local terms energy: -162.912634 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -594.951710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041946 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.002 local terms energy: -153.303024 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -593.381935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.381935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525447 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.632 local terms energy: -161.487052 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -594.825447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.825447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144414 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.011 local terms energy: -160.755732 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -587.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996976 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.001 local terms energy: -154.203519 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -566.435197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.435197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766419 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.003 local terms energy: -145.704241 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -567.373062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.904191 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.342 local terms energy: -156.067033 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -553.001839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.001839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.383876 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.005 local terms energy: -140.905481 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.259 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: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -523.100030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.100030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.778136 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.241 local terms energy: -131.700139 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -43.755 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: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -600.672593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.672593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984730 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.129 local terms energy: -163.684921 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.609839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.668445 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -175.520 Base-Backbone interact. energy: -0.001 local terms energy: -156.564554 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.904 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -601.919205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019937 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.041 local terms energy: -162.408767 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -589.347034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.545552 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.002 local terms energy: -158.265254 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.615 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -579.343995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564616 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.000 local terms energy: -160.015219 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -588.327351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607911 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.001 local terms energy: -154.355220 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -581.829991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991735 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.012 local terms energy: -153.694927 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.027 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: 145 Temperature: 1.250000 Total energy: -568.241535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374188 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.003 local terms energy: -141.054225 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -47.245 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -548.952633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520300 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -157.961 Base-Backbone interact. energy: 0.569 local terms energy: -130.184310 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -521.726160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.426724 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.319 local terms energy: -125.321945 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -616.232008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.232008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.377176 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.000 local terms energy: -165.608662 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -51.097 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.174912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.326407 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.008 local terms energy: -157.423678 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -597.664258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.664258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834507 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.001 local terms energy: -154.734222 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.637 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -595.215789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.482633 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.003 local terms energy: -158.872697 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -573.815294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056211 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.001 local terms energy: -151.804790 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.830 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: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -571.633221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.633221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718861 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.001 local terms energy: -158.340767 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -567.302923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.483682 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.001 local terms energy: -142.499610 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.721 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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -573.491855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.491855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.648428 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.029 local terms energy: -152.892510 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -528.505087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.505087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.821036 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.399 local terms energy: -140.874271 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -561.603958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081191 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.016 local terms energy: -154.134248 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -612.014467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149070 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.000 local terms energy: -171.128805 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -604.291402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.291402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372779 (E_RNA) where: Base-Base interactions energy: -445.160 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.001 local terms energy: -159.922616 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -600.935806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103821 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.000 local terms energy: -162.263862 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -47.294 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: 147 Temperature: 1.050000 Total energy: -579.541739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745617 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.082 local terms energy: -150.593374 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -49.409 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -587.093367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274179 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.001 local terms energy: -157.987490 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -572.918983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.392315 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.006 local terms energy: -148.514765 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -571.832839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094275 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.001 local terms energy: -145.505058 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -578.986018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.434502 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.239 local terms energy: -157.059611 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.231 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -537.159381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.159381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243134 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.262 local terms energy: -140.462144 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -569.331336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.149529 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.000 local terms energy: -149.982712 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -602.887872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.899698 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -163.664065 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -610.663078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.663078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.909264 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.000 local terms energy: -170.871634 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -52.646 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -596.505067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694826 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.000 local terms energy: -158.793150 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -574.921895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210896 (E_RNA) where: Base-Base interactions energy: -432.547 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -142.996452 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -583.315747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791938 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -153.285613 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -578.906286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.906286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029914 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.291 local terms energy: -155.299020 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -581.615836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670145 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.001 local terms energy: -159.871791 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -569.395938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789058 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -147.333564 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -568.459940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.459940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967698 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.294 local terms energy: -145.617560 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -523.607795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.607795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.837893 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.468 local terms energy: -125.098028 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -43.608 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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -608.304626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.304626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668080 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.001 local terms energy: -172.806609 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -606.336310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.768031 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.001 local terms energy: -168.539410 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.075 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -608.792522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.249912 (E_RNA) where: Base-Base interactions energy: -446.587 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -162.661615 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -589.565590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719474 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.001 local terms energy: -155.787276 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -579.617215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075667 (E_RNA) where: Base-Base interactions energy: -429.429 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.002 local terms energy: -152.894584 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -581.569734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.786403 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.001 local terms energy: -159.406660 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -586.607197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320431 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.046 local terms energy: -160.760460 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -569.506235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.506235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774865 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.414 local terms energy: -161.324869 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -558.502845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.502845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.910398 (E_RNA) where: Base-Base interactions energy: -408.477 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.005 local terms energy: -150.429240 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -50.065 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -530.490489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.490489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.022892 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.396 local terms energy: -130.200508 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -609.211376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.481839 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.001 local terms energy: -163.025979 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -48.026 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -601.099872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.177672 (E_RNA) where: Base-Base interactions energy: -444.988 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.001 local terms energy: -156.760402 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -598.195679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.195679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618418 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.000 local terms energy: -165.501162 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -49.099 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -600.693383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.693383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232676 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.001 local terms energy: -160.136500 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -586.743022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071010 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.000 local terms energy: -159.098691 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -576.229686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.341506 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.002 local terms energy: -145.762186 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -567.017430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204159 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -156.965 Base-Backbone interact. energy: 0.822 local terms energy: -153.222741 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -49.666 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: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -555.407128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.407128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999668 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.001 local terms energy: -136.446970 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.102 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: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -547.272366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669081 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -156.047 Base-Backbone interact. energy: -1.741 local terms energy: -137.880889 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -41.891 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -550.049783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.049783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.313705 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.001 local terms energy: -149.485912 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -607.976881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.117488 (E_RNA) where: Base-Base interactions energy: -445.582 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.630 local terms energy: -161.905377 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -600.662577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850293 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.002 local terms energy: -156.243054 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -592.378190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762883 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.000 local terms energy: -157.414995 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -601.521593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646124 (E_RNA) where: Base-Base interactions energy: -433.863 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.004 local terms energy: -167.779262 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.620 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: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -592.597657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.807732 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.167 local terms energy: -153.346051 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -584.121736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548743 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.422 local terms energy: -164.763626 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -574.014328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464742 (E_RNA) where: Base-Base interactions energy: -421.847 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.309 local terms energy: -152.356066 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -546.059830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.059830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.485730 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -155.654 Base-Backbone interact. energy: 1.003 local terms energy: -135.249618 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -43.738 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -566.503357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.693790 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.001 local terms energy: -152.719418 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.167 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: 151 Temperature: 1.350000 Total energy: -551.255757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.255757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.353485 (E_RNA) where: Base-Base interactions energy: -405.553 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.003 local terms energy: -145.800608 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -608.249916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452677 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.001 local terms energy: -170.149501 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -52.151 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -604.827240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190204 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.004 local terms energy: -168.182429 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -49.234 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -595.658436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743882 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.042 local terms energy: -158.806916 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -587.082865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360753 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.007 local terms energy: -151.575842 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -585.907765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.907765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.363589 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.008 local terms energy: -150.159376 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.785 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -577.249168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378440 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.007 local terms energy: -157.570419 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -565.785762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.495376 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.007 local terms energy: -140.958077 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -543.687968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.147468 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.987 local terms energy: -138.384466 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -43.164 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: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -545.824575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.295844 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.005 local terms energy: -132.702085 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -557.500870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.500870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.252878 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.007 local terms energy: -144.804470 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -42.647 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -615.620180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.620180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.644747 (E_RNA) where: Base-Base interactions energy: -456.537 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.042 local terms energy: -159.065392 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.801 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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -604.864914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.990624 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.002 local terms energy: -174.115205 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -597.780755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013077 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.009 local terms energy: -164.744615 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -585.814032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097647 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.002 local terms energy: -152.660086 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -584.963042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.538624 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.006 local terms energy: -161.948258 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.693 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -587.752878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133612 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.003 local terms energy: -154.741138 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -562.362775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732757 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.016 local terms energy: -140.963912 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -568.261972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472200 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.011 local terms energy: -136.771489 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -524.141271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.141271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.509352 (E_RNA) where: Base-Base interactions energy: -385.149 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.746 local terms energy: -138.614512 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -45.442 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -555.577558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.577558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866449 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.051 local terms energy: -148.464214 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.983908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.983908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396419 (E_RNA) where: Base-Base interactions energy: -449.369 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.042 local terms energy: -161.985049 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.762818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949351 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.012 local terms energy: -158.904724 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -597.148403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444882 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.000 local terms energy: -160.422731 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.555 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -589.730315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.730315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094455 (E_RNA) where: Base-Base interactions energy: -428.479 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.123 local terms energy: -161.493103 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -585.008248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321189 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.000 local terms energy: -155.392485 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.313 (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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -586.305203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.305203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541850 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.041 local terms energy: -157.974896 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.250 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -571.023440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.488678 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.001 local terms energy: -147.154712 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.577 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -557.365451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629044 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.012 local terms energy: -152.015355 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -563.871615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.040638 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.001 local terms energy: -138.058510 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -49.150 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -536.352708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.352708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070474 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -150.248 Base-Backbone interact. energy: 0.472 local terms energy: -140.287208 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -611.849279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.849279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.997692 (E_RNA) where: Base-Base interactions energy: -449.267 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.002 local terms energy: -162.728756 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -601.470254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.470254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610335 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.002 local terms energy: -157.702190 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.283 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -596.729753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858630 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -161.247601 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -588.849826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139311 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.239 local terms energy: -160.003623 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -582.510748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662866 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.166 local terms energy: -156.231423 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -579.862882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.862882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250326 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.015 local terms energy: -160.538192 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -570.064227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272080 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.001 local terms energy: -139.871455 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.049 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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -569.650963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.947076 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.218 local terms energy: -153.818836 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -566.506672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886890 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.065 local terms energy: -148.573644 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.146 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -536.400298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.749723 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -153.662 Base-Backbone interact. energy: -1.356 local terms energy: -138.354587 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -610.744687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.744687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971600 (E_RNA) where: Base-Base interactions energy: -437.724 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.010 local terms energy: -173.237421 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.738 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -609.118639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.118639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306101 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.001 local terms energy: -167.977249 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -586.367158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540040 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.025 local terms energy: -151.678452 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -49.664 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -586.296304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504920 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.001 local terms energy: -148.211823 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.127 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -580.857245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088288 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.185 local terms energy: -150.708304 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.044 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: 156 Temperature: 1.150000 Total energy: -586.034087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.298892 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.122 local terms energy: -149.086829 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -569.834060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.550411 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.123 local terms energy: -151.424391 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -564.929062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990687 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.158 local terms energy: -134.987778 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.495 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -546.300529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.617811 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.295 local terms energy: -149.056357 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -526.677676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.126400 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.055 local terms energy: -135.373739 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.519510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.519510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592157 (E_RNA) where: Base-Base interactions energy: -448.050 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.015 local terms energy: -161.526811 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -598.742576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.166288 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.279 local terms energy: -165.547372 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -48.852 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -597.443792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886231 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.005 local terms energy: -160.362885 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -592.737363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.737363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022327 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.041 local terms energy: -152.637787 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -580.502345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.502345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876246 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.055 local terms energy: -153.589372 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -577.349943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552597 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.008 local terms energy: -151.347441 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -575.762560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.762560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064496 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.002 local terms energy: -155.180072 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -559.421146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765152 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.032 local terms energy: -146.125844 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.172 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -559.918717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.918717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413558 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.003 local terms energy: -150.644407 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -48.024 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -518.434863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.434863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.681746 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -143.101 Base-Backbone interact. energy: -0.379 local terms energy: -122.321324 where: bonds (distance) C4'-P energy: -6.841 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -610.072277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.072277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.317103 (E_RNA) where: Base-Base interactions energy: -445.781 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.535160 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -607.765662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.765662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982417 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -175.784 Base-Backbone interact. energy: -0.041 local terms energy: -160.845303 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -601.396335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.396335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.682169 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.003 local terms energy: -160.665122 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -596.511199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.719508 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.000 local terms energy: -167.381408 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.807735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.807735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928826 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.175 local terms energy: -149.290212 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.737 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: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -575.369432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495173 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.003 local terms energy: -144.889361 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -581.742300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021464 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.289 local terms energy: -147.163347 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -553.955599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207521 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.320 local terms energy: -142.371569 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -45.692 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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -562.655596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.174709 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.001 local terms energy: -136.328758 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.913 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -523.424073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.424073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.160980 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.835 local terms energy: -129.664598 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -614.898723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.898723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.054883 (E_RNA) where: Base-Base interactions energy: -452.333 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.000 local terms energy: -162.722142 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -52.367 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -610.815668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.815668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.024008 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.001 local terms energy: -171.382235 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -599.251084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366770 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.199 local terms energy: -159.793882 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.470 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -593.495792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674946 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.001 local terms energy: -159.031429 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -583.530105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.530105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655285 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.002 local terms energy: -149.821346 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -582.837301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.837301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424238 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.003 local terms energy: -163.869119 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -52.031 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -567.840604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.840604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436733 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.042 local terms energy: -148.510840 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -565.193177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953175 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.002 local terms energy: -149.893682 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -47.602 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: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -552.893572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.203649 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -164.475 Base-Backbone interact. energy: 0.389 local terms energy: -135.944688 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -522.666165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.666165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151416 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.320 local terms energy: -120.988426 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -42.446 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -617.948665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.948665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.214710 (E_RNA) where: Base-Base interactions energy: -453.062 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.001 local terms energy: -165.151874 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -52.582 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -607.511614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.581121 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.001 local terms energy: -168.085620 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -51.972 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -582.956829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.956829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105428 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.005 local terms energy: -146.396141 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -586.708756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.708756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.154873 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.005 local terms energy: -164.344756 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -583.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464537 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.001 local terms energy: -143.308746 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.349 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -585.518154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848459 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.000 local terms energy: -151.710898 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.345 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -567.094024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.094024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.227608 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.001 local terms energy: -143.800636 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -566.502338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692212 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.032 local terms energy: -139.845874 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.176 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -537.567510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.917284 (E_RNA) where: Base-Base interactions energy: -392.479 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.535 local terms energy: -144.903591 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -529.889422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.889422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.113932 (E_RNA) where: Base-Base interactions energy: -405.443 where: short stacking energy: -151.186 Base-Backbone interact. energy: 0.754 local terms energy: -125.785138 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -611.594524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.594524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.088286 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -172.509 Base-Backbone interact. energy: 0.142 local terms energy: -172.986344 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -604.301278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.359017 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.000 local terms energy: -160.385603 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -584.210834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.210834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308829 (E_RNA) where: Base-Base interactions energy: -433.176 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.001 local terms energy: -151.626220 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.204023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414428 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.002 local terms energy: -158.872711 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.348 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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -587.958014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.958014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492453 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.003 local terms energy: -161.712367 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.652 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -581.424279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448698 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.001 local terms energy: -149.907862 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.257 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: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -566.750317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953739 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.004 local terms energy: -144.480769 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.550 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -556.363121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443264 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.211 local terms energy: -140.361720 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -46.131 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -560.331348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.331348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.410817 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.047 local terms energy: -151.917486 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.665 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: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -538.049603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693017 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.148 local terms energy: -141.597039 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -612.741044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.741044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.973218 (E_RNA) where: Base-Base interactions energy: -448.838 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.042 local terms energy: -164.093051 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -52.461 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -609.545720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730546 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.002 local terms energy: -170.993867 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -592.938355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133453 (E_RNA) where: Base-Base interactions energy: -443.038 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.245 local terms energy: -149.851004 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.440 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -581.903691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.903691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010250 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.001 local terms energy: -150.621461 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -591.684973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816089 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.001 local terms energy: -159.459069 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -590.246571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358313 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.001 local terms energy: -161.817324 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.018 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -553.938095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.106089 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.227 local terms energy: -147.594616 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -45.180 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -560.426350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614125 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.005 local terms energy: -137.684094 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -545.143674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.519863 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.005 local terms energy: -141.779848 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -537.827221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.827221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.272224 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.002 local terms energy: -140.694121 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -616.815469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.815469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.045824 (E_RNA) where: Base-Base interactions energy: -451.733 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.042 local terms energy: -165.271167 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.813 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: 163 Temperature: 0.950000 Total energy: -606.634306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894244 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.014 local terms energy: -164.225228 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.185 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -600.044555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210911 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.000 local terms energy: -167.775136 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -596.888512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295933 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -168.907 Base-Backbone interact. energy: 1.211 local terms energy: -161.893323 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.771046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263491 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.123 local terms energy: -145.525997 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -570.157779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.157779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.255838 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -162.721 Base-Backbone interact. energy: 0.004 local terms energy: -145.677778 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -46.274 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -570.684892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005245 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.004 local terms energy: -153.069688 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -564.300505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892498 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.001 local terms energy: -146.299199 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -544.804243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282933 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -157.078 Base-Backbone interact. energy: 0.975 local terms energy: -141.913273 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -48.790 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -543.267527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.267527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.413815 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.009 local terms energy: -129.591481 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -613.735575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.735575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.418582 (E_RNA) where: Base-Base interactions energy: -446.486 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.002 local terms energy: -167.929857 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.706 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.517319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617570 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.166 local terms energy: -160.904769 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.976 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: 164 Temperature: 1.000000 Total energy: -596.102136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290886 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.001 local terms energy: -158.892295 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -588.519674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.519674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664758 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.002 local terms energy: -156.604378 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.865 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: 164 Temperature: 1.100000 Total energy: -563.206963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.206963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592946 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.240 local terms energy: -144.429299 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -45.643 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: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -584.367146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.367146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432117 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.000 local terms energy: -148.591434 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -46.969 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: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -582.246564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529665 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.453 local terms energy: -152.492114 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -553.760107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051812 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.214 local terms energy: -135.333960 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -50.315 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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -555.676353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.331876 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.005 local terms energy: -148.739965 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -541.480098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.480098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.824235 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.003 local terms energy: -140.270632 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -47.344 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -609.352862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.457690 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.001 local terms energy: -167.849377 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -606.510512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.883468 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.002 local terms energy: -163.728672 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.834 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -596.075788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467604 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.042 local terms energy: -151.511045 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.446 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -572.244088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612015 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.128 local terms energy: -152.441562 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -582.874335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336489 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.004 local terms energy: -160.235743 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -585.724794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.724794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771659 (E_RNA) where: Base-Base interactions energy: -433.757 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.003 local terms energy: -152.011166 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -573.801023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.801023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082620 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.007 local terms energy: -142.982776 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -561.426629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.892647 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.006 local terms energy: -136.658753 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.324 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -558.825172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.454093 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.002 local terms energy: -148.012905 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -552.630220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.630220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.106451 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.001 local terms energy: -146.599042 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.396 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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.915196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.915196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.208167 (E_RNA) where: Base-Base interactions energy: -443.441 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.001 local terms energy: -166.765194 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -612.650299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.650299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.702970 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.001 local terms energy: -164.720910 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -597.552750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810271 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.591 local terms energy: -157.283648 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -575.994901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.469866 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.121 local terms energy: -154.684002 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -584.444489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.589090 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.042 local terms energy: -152.387861 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -48.373 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -580.319272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.319272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.774347 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.001 local terms energy: -152.664764 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -576.917478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.107675 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.001 local terms energy: -155.302966 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -562.898750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308675 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.000 local terms energy: -147.228033 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -574.975809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203361 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.002 local terms energy: -158.428336 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -547.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526668 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.002 local terms energy: -137.261334 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -615.478234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.548577 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.122 local terms energy: -169.738542 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -602.432486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.867061 (E_RNA) where: Base-Base interactions energy: -439.699 where: short stacking energy: -173.671 Base-Backbone interact. energy: -0.004 local terms energy: -163.163968 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.899530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035147 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.122 local terms energy: -159.117454 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -572.663792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065498 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.891 local terms energy: -159.230276 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -580.241638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120916 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -163.991 Base-Backbone interact. energy: 0.058 local terms energy: -156.299887 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -580.541504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642672 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.007 local terms energy: -146.758649 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -48.953 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -581.775020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157668 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.002 local terms energy: -155.546140 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -569.917869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.370557 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.002 local terms energy: -159.918576 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.964 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -559.523714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642244 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.001 local terms energy: -147.581718 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.943 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -542.470790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.629255 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.003 local terms energy: -139.856596 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -613.390828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.467170 (E_RNA) where: Base-Base interactions energy: -454.534 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.002 local terms energy: -158.931033 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -52.357 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -599.952683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366102 (E_RNA) where: Base-Base interactions energy: -446.506 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.004 local terms energy: -153.855686 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -594.866997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292229 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.036 local terms energy: -158.987078 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -590.524336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.658422 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.033 local terms energy: -157.049646 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -592.458303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.786967 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.003 local terms energy: -152.524831 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -572.663589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253271 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.002 local terms energy: -144.810971 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -568.547742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762938 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.000 local terms energy: -152.804042 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -566.142119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.505298 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.000 local terms energy: -155.674736 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -556.716669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.716669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093044 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.006 local terms energy: -146.460216 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -544.923892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.613538 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.077 local terms energy: -146.420556 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -614.531048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.531048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.561769 (E_RNA) where: Base-Base interactions energy: -448.586 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.001 local terms energy: -165.975138 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -608.835200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.835200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.949294 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -171.631 Base-Backbone interact. energy: 0.451 local terms energy: -171.024330 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -51.570 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -611.158134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.158134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.358756 (E_RNA) where: Base-Base interactions energy: -442.750 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.001 local terms energy: -168.607531 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.904 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -591.687824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.032818 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.012 local terms energy: -159.098950 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.508 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -583.526447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711788 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.042 local terms energy: -148.653487 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.593 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -578.342860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.342860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.689364 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.001 local terms energy: -151.033689 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -577.833365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959821 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.001 local terms energy: -145.899738 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.659 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: 169 Temperature: 1.250000 Total energy: -560.450917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.450917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.706637 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.002 local terms energy: -137.043526 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -562.542685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.542685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821350 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.004 local terms energy: -149.210727 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -547.207304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530714 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.044 local terms energy: -137.789102 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -43.217 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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -621.545147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.545147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.760312 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.000 local terms energy: -173.801880 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -605.414375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.847361 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.002 local terms energy: -166.687039 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -53.514 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -601.099980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.236654 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.002 local terms energy: -163.650921 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -588.933721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.062958 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.001 local terms energy: -150.844831 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.920 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: 170 Temperature: 1.100000 Total energy: -590.018062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174707 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.006 local terms energy: -160.293720 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -573.536888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.536888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079420 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.001 local terms energy: -159.923882 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -583.234163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366363 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.000 local terms energy: -147.877271 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -572.355284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.355284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589301 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.001 local terms energy: -142.687798 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -559.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298633 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.046 local terms energy: -141.862289 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -548.539311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.766480 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.001 local terms energy: -139.106565 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -609.825425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.825425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109630 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.000 local terms energy: -167.609294 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -51.198 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: 171 Temperature: 0.950000 Total energy: -611.483687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.606629 (E_RNA) where: Base-Base interactions energy: -447.272 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -164.334058 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -594.864612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273154 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.004 local terms energy: -163.334021 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -50.535 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.806324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970345 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.004 local terms energy: -148.180875 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -583.772803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822683 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.017 local terms energy: -152.974990 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.719061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847464 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.001 local terms energy: -151.429738 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -567.082687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249536 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.001 local terms energy: -138.745658 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -46.849 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: 171 Temperature: 1.250000 Total energy: -573.735892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279973 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.017 local terms energy: -162.790110 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -556.538151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.538151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193974 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.041 local terms energy: -152.279577 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -540.553219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.553219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702778 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.008 local terms energy: -127.253286 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.845090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.845090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.992386 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.239 local terms energy: -167.987838 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -608.492778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.780785 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -168.349494 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.713 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: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.786284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035146 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.001 local terms energy: -152.476188 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -589.550850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819139 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.011 local terms energy: -159.635075 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.963 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: 172 Temperature: 1.100000 Total energy: -579.586015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001766 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.025 local terms energy: -149.543211 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -572.137114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646159 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.164 local terms energy: -148.761660 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -569.774667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539358 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -162.246 Base-Backbone interact. energy: 0.222 local terms energy: -155.476901 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -564.745295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.745295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315252 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.005 local terms energy: -151.233804 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.937 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: 172 Temperature: 1.300000 Total energy: -561.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.908769 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.001 local terms energy: -140.597797 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -49.320 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -557.429533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.429533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083418 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.001 local terms energy: -145.073668 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -610.858390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.858390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.903010 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.001 local terms energy: -162.816366 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -598.343057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.343057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421476 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.001 local terms energy: -158.894736 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -600.619842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.789783 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.012 local terms energy: -158.740631 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.233337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667256 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.294 local terms energy: -154.840021 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -582.728637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.728637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297464 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.002 local terms energy: -156.107001 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -566.050465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477942 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.001 local terms energy: -155.464129 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -572.545960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.545960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870844 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.281 local terms energy: -148.546991 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -563.646818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.907250 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.504 local terms energy: -145.486597 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -45.450 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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -563.791305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122269 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.012 local terms energy: -152.798535 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.594 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -547.248741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.869265 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.002 local terms energy: -137.585253 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.345146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707748 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.005 local terms energy: -168.477075 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -603.804245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053601 (E_RNA) where: Base-Base interactions energy: -447.383 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.001 local terms energy: -156.670252 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -586.035161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.393905 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.005 local terms energy: -157.834133 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -51.340 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -583.427275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.427275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320574 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.041 local terms energy: -161.963193 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -590.471082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.673104 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.002 local terms energy: -162.510028 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -564.621961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753128 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.240 local terms energy: -149.204316 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.203 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -587.473652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.642071 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.015 local terms energy: -158.790971 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.912 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -561.576723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759458 (E_RNA) where: Base-Base interactions energy: -423.685 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.055 local terms energy: -139.409115 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -549.603340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.603340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.812429 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.005 local terms energy: -131.711569 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -546.272110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.707423 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.474 local terms energy: -141.652693 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -45.386 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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -601.267668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.267668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.486133 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.001 local terms energy: -161.177433 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -52.137 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.870460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063929 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.001 local terms energy: -164.832491 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -586.861820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244978 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.604 local terms energy: -158.225186 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -591.761022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.761022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.991549 (E_RNA) where: Base-Base interactions energy: -437.034 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.000 local terms energy: -154.957132 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -588.306814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387212 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.002 local terms energy: -153.303408 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -586.859204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.424615 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.124 local terms energy: -162.806369 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -560.921036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797815 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.023 local terms energy: -150.267166 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -561.217706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.367285 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.004 local terms energy: -148.416363 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.150 (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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -557.612330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.532619 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.005 local terms energy: -153.865541 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -542.254370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.831691 (E_RNA) where: Base-Base interactions energy: -403.383 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.001 local terms energy: -139.447091 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -606.030363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165846 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.001 local terms energy: -161.079943 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -48.027 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -597.879640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924880 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.000 local terms energy: -162.310209 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.894530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.012741 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.894555 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -49.652 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -586.226511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.725209 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.003 local terms energy: -151.991125 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -52.525 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -585.363991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015073 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -167.176 Base-Backbone interact. energy: 0.547 local terms energy: -154.187216 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -581.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399880 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.066 local terms energy: -165.900783 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -568.303896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615256 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.270 local terms energy: -148.037647 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -49.701 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -562.961132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.961132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529522 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.007 local terms energy: -149.740899 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -46.320 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -564.568820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.568820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274258 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.005 local terms energy: -146.823440 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -537.002628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.002628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913095 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.003 local terms energy: -144.071092 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -46.317 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -614.772933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.772933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901959 (E_RNA) where: Base-Base interactions energy: -450.073 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.002 local terms energy: -164.827449 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -609.589857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796418 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.238 local terms energy: -167.061316 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -587.617925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826948 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.083 local terms energy: -153.750169 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -588.831485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.091724 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.001 local terms energy: -159.989827 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.788 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: 177 Temperature: 1.100000 Total energy: -578.241535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665526 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.000 local terms energy: -146.430246 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -581.770063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368104 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.002 local terms energy: -156.463852 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -565.960462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246512 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.011 local terms energy: -151.881781 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -573.852774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968918 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.001 local terms energy: -148.325100 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -557.366927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385088 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.010 local terms energy: -137.646981 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -46.358 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -538.681649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.681649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794018 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.064 local terms energy: -140.447301 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -47.730 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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -614.610286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.610286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.741479 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.000 local terms energy: -167.378098 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -52.423 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -604.241789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585316 (E_RNA) where: Base-Base interactions energy: -447.467 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.310 local terms energy: -156.808146 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.594 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: 178 Temperature: 1.000000 Total energy: -604.161246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242462 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.000 local terms energy: -170.254325 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -590.506439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.022110 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.003 local terms energy: -158.748744 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.571 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: 178 Temperature: 1.100000 Total energy: -591.539011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890319 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.042 local terms energy: -156.757702 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -574.650819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.056243 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.002 local terms energy: -141.163219 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.577 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: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -573.116128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.116128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264083 (E_RNA) where: Base-Base interactions energy: -434.266 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.240 local terms energy: -138.788253 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -567.745133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263387 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.047 local terms energy: -147.209128 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -553.072264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.390103 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.034 local terms energy: -136.195299 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -547.554666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.554666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.078429 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.061 local terms energy: -141.099686 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -615.840711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.840711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.949689 (E_RNA) where: Base-Base interactions energy: -452.773 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.001 local terms energy: -163.175638 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -606.353573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.569993 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -174.924 Base-Backbone interact. energy: -0.002 local terms energy: -165.442082 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.339 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -592.244666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501633 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.003 local terms energy: -160.019811 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -598.319778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.319778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501937 (E_RNA) where: Base-Base interactions energy: -441.512 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.000 local terms energy: -157.309313 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -585.396618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864866 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.011 local terms energy: -157.205868 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -50.069 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -576.043224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.225954 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.004 local terms energy: -145.330146 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -48.314 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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -587.071716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240868 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.041 local terms energy: -151.039443 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -51.005 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -558.777984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934831 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.000 local terms energy: -144.350360 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -566.090077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783711 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.041 local terms energy: -142.754220 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.466 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -551.624333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330524 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.001 local terms energy: -136.519606 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.494 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -610.610347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.610347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771799 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.004 local terms energy: -169.415533 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.042 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: 180 Temperature: 0.950000 Total energy: -603.733698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308950 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.000 local terms energy: -169.288673 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -597.299883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518012 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.017 local terms energy: -172.053450 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -585.219658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.870879 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.002 local terms energy: -154.758506 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -593.819634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075724 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -165.953998 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -567.407279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706201 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.041 local terms energy: -149.604256 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -574.624995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868953 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.002 local terms energy: -142.631038 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -568.175512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.571623 (E_RNA) where: Base-Base interactions energy: -421.189 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.015 local terms energy: -147.367508 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -553.314412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.314412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.793594 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.011 local terms energy: -131.490396 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.413 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -545.356631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.676978 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.226 local terms energy: -138.341532 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -613.153293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.153293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.377210 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.002 local terms energy: -172.449645 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.224 (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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -599.696630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.841913 (E_RNA) where: Base-Base interactions energy: -446.024 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.004 local terms energy: -154.496373 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -595.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.135274 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.001 local terms energy: -159.955561 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -583.400244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516548 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.003 local terms energy: -149.446031 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.802 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -579.437700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589104 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.011 local terms energy: -157.858620 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -572.305607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.471485 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.004 local terms energy: -157.190789 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -564.384175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613568 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.005 local terms energy: -141.088103 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -568.946311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326148 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.015 local terms energy: -149.507389 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -543.827049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.827049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276910 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.001 local terms energy: -138.295162 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -542.808513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.808513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010571 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.042 local terms energy: -128.541444 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -44.389 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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -609.844056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.897343 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.001 local terms energy: -168.719246 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -592.400155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506886 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.048 local terms energy: -151.802966 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -593.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588269 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.002 local terms energy: -158.233022 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -582.377200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.926756 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.240 local terms energy: -155.677074 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -585.566125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619495 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.001 local terms energy: -153.547480 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -579.578956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012294 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.001 local terms energy: -155.382109 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -568.081920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916065 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.002 local terms energy: -149.801356 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -558.046947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428079 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.000 local terms energy: -142.039470 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -539.588647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.588647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.000089 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.562 local terms energy: -132.658857 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -543.448910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.448910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.981434 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.156 local terms energy: -131.559546 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -45.876 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -611.347886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512680 (E_RNA) where: Base-Base interactions energy: -449.184 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.001 local terms energy: -163.384211 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.495527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.495527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548923 (E_RNA) where: Base-Base interactions energy: -446.448 where: short stacking energy: -176.506 Base-Backbone interact. energy: -0.001 local terms energy: -156.100398 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -587.587470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.749167 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.002 local terms energy: -154.850702 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -579.690333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805431 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.002 local terms energy: -144.902868 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -579.141987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547957 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.001 local terms energy: -149.791487 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -577.422455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.422455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840030 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -167.407 Base-Backbone interact. energy: 0.009 local terms energy: -151.504869 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -564.990262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220809 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.001 local terms energy: -143.910316 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.177 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -569.418623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890293 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.011 local terms energy: -155.659316 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -558.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914950 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.290 local terms energy: -142.851411 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -545.225823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.721928 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.001 local terms energy: -134.047706 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -612.908893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.908893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.091161 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.001 local terms energy: -166.026956 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -606.391310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.391310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674801 (E_RNA) where: Base-Base interactions energy: -445.698 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.001 local terms energy: -160.976203 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.390 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -591.341957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.341957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424667 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.260 local terms energy: -156.266106 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -585.203664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.459391 (E_RNA) where: Base-Base interactions energy: -428.128 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.001 local terms energy: -157.330046 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -589.439622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006320 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.002 local terms energy: -150.660964 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.674 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -566.108977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325748 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.003 local terms energy: -149.948697 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -569.183852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423081 (E_RNA) where: Base-Base interactions energy: -422.999 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.003 local terms energy: -147.371415 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -556.869727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.019387 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.007 local terms energy: -131.574694 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -46.528 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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -561.359562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.576107 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.001 local terms energy: -148.131803 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -556.408462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695080 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.004 local terms energy: -144.531333 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.544 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: 185 Temperature: 0.900000 Total energy: -611.389441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.389441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694399 (E_RNA) where: Base-Base interactions energy: -450.788 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.001 local terms energy: -161.189680 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -597.942167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.942167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266292 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.048 local terms energy: -165.595471 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -594.187691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731102 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.242 local terms energy: -155.855706 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.670 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -597.752787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893594 (E_RNA) where: Base-Base interactions energy: -437.805 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.001 local terms energy: -160.087865 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -573.638002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.769908 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.001 local terms energy: -145.874891 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.556 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -568.624294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892909 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.002 local terms energy: -159.358006 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -568.993891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084968 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.248 local terms energy: -139.639124 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -559.491097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093807 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.164 local terms energy: -147.488702 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -45.006 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -546.667214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813504 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.115 local terms energy: -143.771007 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -554.732804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.453642 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.013 local terms energy: -152.232698 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -621.452903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.594797 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.075 local terms energy: -174.427504 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -594.653488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.653488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898055 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.001 local terms energy: -149.481995 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.822 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: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.984492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824395 (E_RNA) where: Base-Base interactions energy: -432.219 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.004 local terms energy: -159.601074 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.876 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -595.945816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120333 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.042 local terms energy: -155.988003 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -575.541233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.754165 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.436 local terms energy: -153.420476 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -574.791484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059289 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.004 local terms energy: -154.110274 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -49.720 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -575.032638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126816 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.122 local terms energy: -149.146411 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -568.915258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189518 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.042 local terms energy: -150.247472 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.228 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: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -552.988410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.988410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466450 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.002 local terms energy: -140.139477 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -552.719339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.719339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.777452 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.047 local terms energy: -128.153429 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -48.534 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -613.937632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.937632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.156678 (E_RNA) where: Base-Base interactions energy: -445.238 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.001 local terms energy: -168.917324 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -594.598713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760905 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.123 local terms energy: -151.832211 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.898 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: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -588.779873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.779873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915711 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.000 local terms energy: -155.292220 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -590.812067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.890907 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.000 local terms energy: -151.891305 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.878 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -572.062514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.062514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249523 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.002 local terms energy: -149.748583 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -575.193999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.193999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330883 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.001 local terms energy: -146.418350 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -553.047079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466700 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.585 local terms energy: -141.570376 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -46.367 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -560.796159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.796159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.730400 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -162.725 Base-Backbone interact. energy: 0.774 local terms energy: -143.568365 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -563.391919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.854264 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -159.263 Base-Backbone interact. energy: 2.350 local terms energy: -152.049409 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -551.730538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.970507 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.010 local terms energy: -144.804460 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -611.402315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.402315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137251 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.001 local terms energy: -171.057150 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -614.712327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.712327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803194 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -170.465 Base-Backbone interact. energy: 0.038 local terms energy: -171.375191 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -585.559692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785639 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.006 local terms energy: -147.345410 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -594.560919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.560919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957463 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.001 local terms energy: -153.755767 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -48.244 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -579.847614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246110 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.009 local terms energy: -155.283514 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -575.263253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797546 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.004 local terms energy: -154.981748 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -575.599011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.599011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948212 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.001 local terms energy: -156.444010 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -557.927708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.927708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.020618 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.044 local terms energy: -145.631285 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.858 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: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -546.988954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.399332 (E_RNA) where: Base-Base interactions energy: -402.541 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.321 local terms energy: -144.537613 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.996 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -550.926263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.926263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264943 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.002 local terms energy: -134.654105 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -45.418 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -616.215557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.215557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.594896 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.004 local terms energy: -171.076578 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.041 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: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -591.939892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.990394 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.790983 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -594.294489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328981 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.002 local terms energy: -158.452199 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -588.865930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994697 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.001 local terms energy: -154.185753 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -588.255030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577279 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.001 local terms energy: -165.159020 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.910 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -573.105293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391322 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.001 local terms energy: -149.721193 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -561.867692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.867692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055690 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.001 local terms energy: -149.041964 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -555.780671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243664 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.003 local terms energy: -142.880629 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -553.657000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.657000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283841 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.002 local terms energy: -148.685828 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -552.666543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.666543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817343 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -157.509 Base-Backbone interact. energy: 0.330 local terms energy: -137.126558 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -47.431 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: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -610.897996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.897996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.930317 (E_RNA) where: Base-Base interactions energy: -446.638 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.001 local terms energy: -164.291900 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.567 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -596.880429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.209794 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.001 local terms energy: -160.971136 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.888 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -587.247803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.769328 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.046 local terms energy: -155.429893 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -592.081409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.081409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.184143 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.016 local terms energy: -161.261388 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -594.605312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788450 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.747702 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.424 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -570.832799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.832799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960084 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.090 local terms energy: -142.895201 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -575.078248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.078248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.367785 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.456 local terms energy: -144.917444 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -569.837084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184626 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.003 local terms energy: -148.716044 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -556.579754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774363 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.006 local terms energy: -147.643861 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -548.866375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373193 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.003 local terms energy: -139.206033 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -610.716387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.716387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.729410 (E_RNA) where: Base-Base interactions energy: -448.249 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.002 local terms energy: -162.478437 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -601.571605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255214 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.001 local terms energy: -158.885155 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -51.081 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -603.423009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.423009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742256 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.160 local terms energy: -164.838467 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -598.147963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.147963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535801 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.083 local terms energy: -164.902774 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -52.853 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -586.043130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296282 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.005 local terms energy: -152.775868 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -585.011319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227878 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.412 local terms energy: -162.307477 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -570.168673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.168673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767889 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.074 local terms energy: -156.772646 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -563.964063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292678 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.001 local terms energy: -149.245482 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -552.166039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.166039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321227 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.002 local terms energy: -135.521707 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -562.458085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345270 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.489 local terms energy: -144.904491 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -615.995614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.995614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.300214 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.001 local terms energy: -167.609769 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -607.253103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.253103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.516977 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.001 local terms energy: -162.849419 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -600.096255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545263 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.001 local terms energy: -166.493666 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -595.171453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231924 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -157.075519 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -596.116355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389523 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.001 local terms energy: -159.499442 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.628 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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -575.737109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044109 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -162.917 Base-Backbone interact. energy: 2.155 local terms energy: -157.858224 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -576.868722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.037907 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.000 local terms energy: -151.601679 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.303 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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -561.215097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.215097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.696801 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.157 local terms energy: -139.960906 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -48.995 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: 192 Temperature: 1.300000 Total energy: -564.942594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.167215 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.002 local terms energy: -141.550230 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -48.309 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -549.746692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.807587 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.004 local terms energy: -135.695602 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -611.014555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.014555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.161275 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.002 local terms energy: -165.469151 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.081097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.081097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.664139 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.005 local terms energy: -174.802855 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -49.920 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: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -600.230204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351271 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -173.345 Base-Backbone interact. energy: -0.003 local terms energy: -160.803800 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -584.697919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936238 (E_RNA) where: Base-Base interactions energy: -436.410 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.003 local terms energy: -148.523143 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -45.509 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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -582.180406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360477 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.002 local terms energy: -147.157540 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.869 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -577.894902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.255012 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.001 local terms energy: -161.786758 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -555.709586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.709586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958798 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.003 local terms energy: -139.452430 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -564.852790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076558 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.002 local terms energy: -143.825302 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -555.364211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607859 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.001 local terms energy: -133.257462 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -45.966 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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -542.948853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.400627 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.001 local terms energy: -136.471792 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -45.687 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -623.194972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.194972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.379073 (E_RNA) where: Base-Base interactions energy: -454.519 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.001 local terms energy: -168.859785 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -606.180194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.180194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435977 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.002 local terms energy: -167.288313 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.995 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -601.300723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.300723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324347 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.001 local terms energy: -155.326970 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -51.090 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: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -591.461758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751941 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.002 local terms energy: -160.151332 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -52.214 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -579.778043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.778043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298525 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.593 local terms energy: -165.742339 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -51.202 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: 194 Temperature: 1.150000 Total energy: -582.518925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905671 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.007 local terms energy: -159.968103 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -563.694953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.694953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164582 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.301 local terms energy: -144.366356 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -50.342 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -557.089565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403312 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.004 local terms energy: -139.638944 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -551.758083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.758083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227000 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.125 local terms energy: -128.682954 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -48.628 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -555.593932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.593932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.812034 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.081 local terms energy: -138.077675 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -610.008907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.008907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.310291 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.003 local terms energy: -168.315486 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -602.752666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.933614 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.001 local terms energy: -163.421049 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.295 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: 195 Temperature: 1.000000 Total energy: -596.931489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052557 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.001 local terms energy: -157.702650 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -595.282732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470872 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.000 local terms energy: -165.803934 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -49.829 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -594.546711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948221 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.001 local terms energy: -153.500544 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.779 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -580.750869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879100 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.006 local terms energy: -151.185764 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -564.213127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.213127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579285 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.002 local terms energy: -147.918721 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -572.733696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962376 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.283 local terms energy: -154.062579 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -561.028283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.028283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205480 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.416 local terms energy: -143.881477 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -555.260034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.435511 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.001 local terms energy: -133.154681 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.056 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -611.139067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.761754 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.002 local terms energy: -174.339362 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -53.493 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -606.948032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208401 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.157 local terms energy: -171.328547 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.201 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -604.578288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.578288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.071106 (E_RNA) where: Base-Base interactions energy: -439.238 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.156 local terms energy: -165.677001 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.868 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: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -591.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388387 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.001 local terms energy: -149.971765 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -50.544 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -582.974338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.974338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125583 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.041 local terms energy: -159.487872 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.634 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: 196 Temperature: 1.150000 Total energy: -592.954838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467635 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.001 local terms energy: -156.760463 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.609 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: 196 Temperature: 1.200000 Total energy: -572.819457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118265 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.290 local terms energy: -155.047162 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -557.473545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.473545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529055 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.165 local terms energy: -136.187473 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -560.432366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.832386 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.001 local terms energy: -139.575203 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -544.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578188 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.047 local terms energy: -146.024718 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.115748 (E_RNA) where: Base-Base interactions energy: -449.418 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.007 local terms energy: -163.690938 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -602.170270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445670 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.001 local terms energy: -155.078916 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -607.202800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.202800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524091 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.238 local terms energy: -166.510753 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -584.178939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995346 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.280 local terms energy: -156.192811 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -582.321650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711261 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.125 local terms energy: -151.048137 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -582.111817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227950 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -149.544686 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.888 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -565.724837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313943 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -159.053 Base-Backbone interact. energy: 0.319 local terms energy: -155.682019 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -573.621603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.621603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914830 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.401 local terms energy: -154.329018 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -555.705452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088506 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.042 local terms energy: -139.025777 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -547.200258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.690053 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.012 local terms energy: -146.977239 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -614.969163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.969163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.036964 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.042 local terms energy: -172.551182 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -604.429196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.429196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172577 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.000 local terms energy: -168.640299 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.769 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.100883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.198911 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.005 local terms energy: -168.278777 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -603.235472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418785 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.592 local terms energy: -163.978373 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -51.798 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -593.750276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.750276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978091 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.158 local terms energy: -151.487129 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -573.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800012 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.212 local terms energy: -142.933143 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -572.479055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834828 (E_RNA) where: Base-Base interactions energy: -420.712 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.001 local terms energy: -152.122302 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -558.895971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.407546 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.045 local terms energy: -146.542930 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -558.528148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.096208 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -156.887 Base-Backbone interact. energy: 0.421 local terms energy: -140.605772 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -558.644012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088513 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.003 local terms energy: -144.924979 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.510113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.510113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680690 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.346275 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -51.909 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -602.832368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.832368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.045159 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.001 local terms energy: -153.681043 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.285 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -598.185761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.185761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548858 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.007 local terms energy: -162.380165 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.848 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -593.037935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289176 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.018 local terms energy: -151.284872 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -48.505 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -587.249309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421527 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.006 local terms energy: -147.705626 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -567.340534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.340534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988887 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.016 local terms energy: -158.920684 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -562.318428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537100 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.001 local terms energy: -130.703982 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -7.633 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -47.865 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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -559.562849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826687 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.096 local terms energy: -145.999662 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -562.663202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.663202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411793 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.001 local terms energy: -150.670072 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -547.269782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.114212 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.005 local terms energy: -136.156931 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -49.624 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: 200 Temperature: 0.900000 Total energy: -608.675573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.972569 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.003 local terms energy: -171.490420 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -51.066 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -605.897569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584036 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.002 local terms energy: -167.638310 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -53.147 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: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -603.078614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833714 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -164.716330 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -596.559829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.559829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867514 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.123 local terms energy: -161.436273 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -580.895494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.056529 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.018 local terms energy: -145.356335 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -584.653819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.653819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.230049 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.000 local terms energy: -153.605705 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.386 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -566.249468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744416 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.002 local terms energy: -145.067424 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -556.862352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.298888 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.003 local terms energy: -145.568486 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -552.500494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930394 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.012 local terms energy: -138.450573 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -556.648509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.648509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789189 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.001 local terms energy: -138.639530 where: bonds (distance) C4'-P energy: -9.236 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -607.548133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.740103 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -162.414832 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -49.164 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: 201 Temperature: 0.950000 Total energy: -608.573463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.830904 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.004 local terms energy: -169.384599 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -600.456854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.456854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732339 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.000 local terms energy: -162.722151 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -50.935 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -602.957191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.957191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093680 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -164.192067 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -597.757125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336120 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.240 local terms energy: -152.868647 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.249 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: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -575.620526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697075 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.031 local terms energy: -150.987321 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -575.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032823 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -163.457 Base-Backbone interact. energy: 0.737 local terms energy: -145.519250 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -49.937 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: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -556.946777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493313 (E_RNA) where: Base-Base interactions energy: -414.169 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.006 local terms energy: -143.318951 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -47.990 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -564.392205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453705 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.001 local terms energy: -140.976611 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -47.235 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -559.905366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136583 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.001 local terms energy: -143.899869 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.231 (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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -609.546704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763243 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.280 local terms energy: -167.226516 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -50.420 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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -602.665792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014599 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.055 local terms energy: -154.043112 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -49.831 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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -596.562608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897280 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.018 local terms energy: -160.884631 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -51.257 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -592.313878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505027 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.083 local terms energy: -158.023583 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -580.606677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038858 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.045 local terms energy: -149.124856 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -46.386 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -578.406973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.406973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506506 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.004 local terms energy: -160.482068 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -574.576881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013392 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.005 local terms energy: -151.325107 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -577.613850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.613850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781052 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.026 local terms energy: -147.130020 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -572.356743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594518 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.123 local terms energy: -151.886553 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.175 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -563.949936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157741 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.123 local terms energy: -151.105963 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.597 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -606.470241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.577841 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.002 local terms energy: -164.512651 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -602.491630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.491630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140521 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.003 local terms energy: -167.984526 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.026 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.839564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948250 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.001 local terms energy: -156.902884 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -589.979206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.372514 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -164.031 Base-Backbone interact. energy: 0.767 local terms energy: -163.586111 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -593.262288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.262288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478778 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.000 local terms energy: -161.024223 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -575.305338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453760 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.002 local terms energy: -143.131828 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -568.711160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.150666 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.001 local terms energy: -151.807796 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.162 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -563.506872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.506872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642290 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.680 local terms energy: -141.615646 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -558.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140420 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.009 local terms energy: -145.938782 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -45.740 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: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -554.293579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.293579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611478 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.015 local terms energy: -152.686157 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -603.469220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.469220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606332 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.002 local terms energy: -162.191402 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -609.444927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.444927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.604891 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.000 local terms energy: -166.227131 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.629 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: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -599.127798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.127798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773641 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.002 local terms energy: -161.906424 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.443 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -593.647594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885555 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.049 local terms energy: -153.451761 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -582.500382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.500382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827423 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.000 local terms energy: -149.275931 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -567.425216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642439 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.002 local terms energy: -141.883773 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -563.146496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307037 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.018 local terms energy: -142.418835 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -568.286556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526768 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.067 local terms energy: -146.384375 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.411 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -553.640671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.934212 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.002 local terms energy: -145.827266 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -541.618216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.253298 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.589 local terms energy: -144.437404 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -605.981832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065368 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.216 local terms energy: -167.809499 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.152 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: 205 Temperature: 0.950000 Total energy: -605.200173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.200173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.356632 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.005 local terms energy: -166.078258 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -52.782 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.735395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112093 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.001 local terms energy: -156.850275 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -590.566616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988130 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.008 local terms energy: -158.952193 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -572.347523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.795264 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.159 local terms energy: -149.459451 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -568.694668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891713 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.003 local terms energy: -149.034252 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -563.575806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.575806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983531 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.211 local terms energy: -137.422931 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -559.435377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.841026 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.633 local terms energy: -135.433191 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -552.170785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.170785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648359 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.003 local terms energy: -143.112552 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -543.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911169 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -157.367 Base-Backbone interact. energy: 0.669 local terms energy: -119.934750 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -46.547 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: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.231842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.231842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.341255 (E_RNA) where: Base-Base interactions energy: -446.820 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.168 local terms energy: -162.352800 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.169 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -603.791999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.871871 (E_RNA) where: Base-Base interactions energy: -444.533 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.001 local terms energy: -159.337970 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -50.586 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -599.744679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942247 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -167.478 Base-Backbone interact. energy: 0.494 local terms energy: -161.516333 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -587.441753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706429 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.000 local terms energy: -156.102579 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.494 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -587.511190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816141 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.000 local terms energy: -164.399785 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -582.061588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.353426 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.569 local terms energy: -154.165155 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -565.221688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422002 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.060 local terms energy: -140.645004 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -45.889 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: 206 Temperature: 1.250000 Total energy: -562.343213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.343213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854935 (E_RNA) where: Base-Base interactions energy: -421.612 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.003 local terms energy: -141.239443 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -569.420977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.420977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777739 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.001 local terms energy: -147.951296 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.487 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -549.806017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.401523 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.079 local terms energy: -149.426391 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.792209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.792209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.146644 (E_RNA) where: Base-Base interactions energy: -447.784 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.002 local terms energy: -168.360520 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -609.317948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.337866 (E_RNA) where: Base-Base interactions energy: -444.432 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.001 local terms energy: -164.905356 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -598.527184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.719594 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.001 local terms energy: -164.475814 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -593.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954803 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.012 local terms energy: -155.031707 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.410 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: 207 Temperature: 1.100000 Total energy: -587.385123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510914 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.000 local terms energy: -154.090817 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -572.411205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.411205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472863 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.045 local terms energy: -143.833623 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -49.202 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: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -578.218056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431980 (E_RNA) where: Base-Base interactions energy: -419.467 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.001 local terms energy: -158.963524 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.910 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: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -558.239874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.239874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453376 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.002 local terms energy: -137.610709 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -561.875414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190233 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.002 local terms energy: -143.853646 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -46.430 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: 207 Temperature: 1.350000 Total energy: -547.949087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318471 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.001 local terms energy: -135.275505 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -604.207032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.359492 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.001 local terms energy: -162.060924 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.907 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.887322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.887322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336034 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.003 local terms energy: -163.580379 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -48.727 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: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -602.192186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.364989 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.001 local terms energy: -161.967495 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.252 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -587.246217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.246217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600014 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.006 local terms energy: -150.958559 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.759 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -575.566463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.566463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733676 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.009 local terms energy: -153.861008 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -571.140291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749886 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.042 local terms energy: -144.309686 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -564.221868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550483 (E_RNA) where: Base-Base interactions energy: -418.098 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.592 local terms energy: -145.860490 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -565.398313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.787557 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -161.767 Base-Backbone interact. energy: 0.350 local terms energy: -144.694717 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -554.927474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411393 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.002 local terms energy: -139.952478 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -547.022299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433147 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.051 local terms energy: -155.217666 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -613.673914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.673914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761007 (E_RNA) where: Base-Base interactions energy: -449.647 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.046 local terms energy: -165.609061 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -604.680593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956516 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.003 local terms energy: -163.722599 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -595.892848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.013310 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.001 local terms energy: -148.550544 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -51.680 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -580.695372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.695372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.165941 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.004 local terms energy: -142.807234 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.027 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -597.763851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.100283 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.001 local terms energy: -167.869966 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.594 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -577.381701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782928 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.001 local terms energy: -149.136408 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -568.020555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681202 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.002 local terms energy: -149.908990 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -556.806575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938458 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.164 local terms energy: -146.216216 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -45.875 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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -544.783253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.084542 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.003 local terms energy: -138.904051 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -47.236 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: 209 Temperature: 1.350000 Total energy: -547.778698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.778698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.004942 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.000 local terms energy: -151.115809 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.560651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.665206 (E_RNA) where: Base-Base interactions energy: -454.256 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.001 local terms energy: -157.395209 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.111414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.310679 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.002 local terms energy: -160.877713 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.364 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: 210 Temperature: 1.000000 Total energy: -600.357721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.799919 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -176.267 Base-Backbone interact. energy: -0.001 local terms energy: -154.919695 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -593.039227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.218155 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -153.318050 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -587.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698827 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -164.440 Base-Backbone interact. energy: 1.712 local terms energy: -159.802382 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.857 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: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -592.727847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011854 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.214 local terms energy: -154.671464 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.851 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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -571.641409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.641409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.997146 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.032 local terms energy: -147.670166 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -570.517388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.865930 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.766 local terms energy: -145.402809 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -48.496 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: 210 Temperature: 1.300000 Total energy: -554.277171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248268 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.020 local terms energy: -142.781321 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -45.207 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -549.888341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.888341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.198143 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.281 local terms energy: -128.959612 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -45.731 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -608.373488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.688140 (E_RNA) where: Base-Base interactions energy: -448.015 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.004 local terms energy: -160.669301 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -602.536104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.536104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827048 (E_RNA) where: Base-Base interactions energy: -451.776 where: short stacking energy: -177.518 Base-Backbone interact. energy: -0.044 local terms energy: -151.006775 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.841 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: 211 Temperature: 1.000000 Total energy: -591.007074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.007074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123962 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.000 local terms energy: -155.835810 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -48.154 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -594.279243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464755 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.026 local terms energy: -156.091045 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -581.848834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022586 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.007 local terms energy: -146.575340 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -51.331 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: 211 Temperature: 1.150000 Total energy: -568.721989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.721989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107403 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.046 local terms energy: -145.708226 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -574.914917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287119 (E_RNA) where: Base-Base interactions energy: -420.068 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.002 local terms energy: -155.216890 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -567.691064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419449 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.156 local terms energy: -158.196111 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -549.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577630 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.006 local terms energy: -139.003793 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -542.635885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.635885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159362 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.003 local terms energy: -133.934688 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -618.445406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.445406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.706716 (E_RNA) where: Base-Base interactions energy: -449.809 where: short stacking energy: -174.445 Base-Backbone interact. energy: -0.000 local terms energy: -168.897835 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.615 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -595.084574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389140 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.013 local terms energy: -160.519447 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -597.816689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.324794 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.007 local terms energy: -168.342634 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -588.170469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420998 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.001 local terms energy: -156.095136 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -49.475 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -579.729417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996764 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.014 local terms energy: -156.719782 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.948 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -581.737406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102552 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -169.150 Base-Backbone interact. energy: 0.570 local terms energy: -151.397124 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -573.552072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911885 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.124 local terms energy: -149.947510 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -568.826922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.475966 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.165 local terms energy: -145.955488 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -560.254334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.555885 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.001 local terms energy: -150.411927 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -46.249 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -542.143670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.395376 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.003 local terms energy: -132.587366 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -611.244563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.244563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.412009 (E_RNA) where: Base-Base interactions energy: -443.917 where: short stacking energy: -175.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.493667 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.518 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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -595.524839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691642 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.303 local terms energy: -155.501304 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.058 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: 213 Temperature: 1.000000 Total energy: -590.290167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563719 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.001 local terms energy: -150.034899 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -580.938973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.938973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214973 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.009 local terms energy: -152.664434 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -585.407655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066576 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.002 local terms energy: -157.330843 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.560 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -583.687729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.019053 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.008 local terms energy: -159.379965 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -571.962447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345785 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.001 local terms energy: -149.553397 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -571.571136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875363 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.003 local terms energy: -147.357175 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.827 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: 213 Temperature: 1.300000 Total energy: -552.064942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.064942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502899 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.551 local terms energy: -145.885645 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -544.336728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.336728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.918964 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.003 local terms energy: -134.388687 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -614.789133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.789133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.218169 (E_RNA) where: Base-Base interactions energy: -446.248 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.280 local terms energy: -168.690141 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -596.890444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503195 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -165.317695 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.832 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -598.332596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387822 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.001 local terms energy: -160.798249 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -578.939937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.939937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093889 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.013 local terms energy: -157.377923 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.389 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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -587.110919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.110919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534640 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.002 local terms energy: -158.957729 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -570.370492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004254 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.006 local terms energy: -165.275472 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -563.279954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523439 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.002 local terms energy: -139.247297 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -570.074738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636051 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.001 local terms energy: -137.743387 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.844 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -549.815660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.815660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.199881 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.016 local terms energy: -138.285759 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.210 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -544.692319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.692319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958073 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.005 local terms energy: -129.924159 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -45.978 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -612.309513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.615878 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.000 local terms energy: -170.855116 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -594.203418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471099 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.024 local terms energy: -158.879813 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -581.981905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059470 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.012 local terms energy: -154.225972 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -596.099081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189518 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.002 local terms energy: -159.785623 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.988668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211896 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -165.560 Base-Backbone interact. energy: 0.495 local terms energy: -151.726559 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.947 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -574.487612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745503 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.001 local terms energy: -149.304948 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.594 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -561.120826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.120826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564166 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.000 local terms energy: -144.998358 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.883 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -563.109479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272719 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -159.166 Base-Backbone interact. energy: 0.098 local terms energy: -142.959143 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -50.779 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: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -560.976604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248657 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.001 local terms energy: -146.633441 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -46.783 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -546.976260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346043 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.013 local terms energy: -135.308385 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.014 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: 216 Temperature: 0.900000 Total energy: -601.824322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.072328 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.004 local terms energy: -159.000299 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -605.702405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841348 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.123 local terms energy: -165.073279 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.896 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -591.865653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242701 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.242 local terms energy: -162.015914 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -580.025804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165907 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.002 local terms energy: -153.338408 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -574.650007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.650007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818860 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.046 local terms energy: -144.919996 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.750 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -567.839397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305461 (E_RNA) where: Base-Base interactions energy: -414.447 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.285 local terms energy: -153.573470 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.663 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -569.081909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.081909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.333275 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.045 local terms energy: -151.280544 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -563.794005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086553 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.280 local terms energy: -143.315592 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -555.102469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895541 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.001 local terms energy: -136.802555 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -47.190 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -546.167203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.432321 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.414 local terms energy: -144.897186 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -603.539340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.539340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.965143 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.008 local terms energy: -168.403578 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -601.487916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964855 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.003 local terms energy: -161.361953 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -601.054348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217797 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.010 local terms energy: -159.926291 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -596.290377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986994 (E_RNA) where: Base-Base interactions energy: -433.382 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.486 local terms energy: -163.118857 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -584.948125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.073476 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.008 local terms energy: -153.788100 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -566.281813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551634 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.124 local terms energy: -142.946218 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -567.732120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.824163 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.010 local terms energy: -139.390392 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -566.470924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967467 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.002 local terms energy: -142.333742 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -538.727317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.727317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.355691 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.014 local terms energy: -129.302105 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -47.026 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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -549.588531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.588531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.012186 (E_RNA) where: Base-Base interactions energy: -417.548 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.002 local terms energy: -132.461472 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -50.147 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -614.166520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.271526 (E_RNA) where: Base-Base interactions energy: -451.476 where: short stacking energy: -177.100 Base-Backbone interact. energy: -0.003 local terms energy: -162.792484 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.567 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -605.242955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.453335 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.003 local terms energy: -163.013320 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.773597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965490 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.000 local terms energy: -157.576656 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -592.931158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.227631 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.003 local terms energy: -160.838877 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -577.458911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577331 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.001 local terms energy: -146.223002 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -46.552 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: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -582.861041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975494 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.002 local terms energy: -155.996865 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -582.968017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360850 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.013 local terms energy: -154.446434 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -569.171728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.171728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842604 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.012 local terms energy: -152.120398 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -554.657151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.657151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.867737 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.002 local terms energy: -140.464816 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -47.504 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -525.904558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375669 (E_RNA) where: Base-Base interactions energy: -391.828 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.013 local terms energy: -134.534670 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -47.447 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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -606.694110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887407 (E_RNA) where: Base-Base interactions energy: -445.286 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.245 local terms energy: -161.356343 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -606.504448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.875898 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.001 local terms energy: -167.009921 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -593.596084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758720 (E_RNA) where: Base-Base interactions energy: -430.764 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.013 local terms energy: -162.982061 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.662 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: 219 Temperature: 1.050000 Total energy: -585.300303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.300303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305364 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.005 local terms energy: -160.145415 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -50.619 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: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.006265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273039 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.003 local terms energy: -153.321099 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -49.572 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -572.926179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.926179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475563 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.013 local terms energy: -150.009542 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.549 (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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -579.578805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977056 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.025 local terms energy: -159.443835 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -575.469697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.469697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.712540 (E_RNA) where: Base-Base interactions energy: -422.263 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.001 local terms energy: -153.448894 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.193 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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -556.316153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774147 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.514 local terms energy: -147.402162 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -532.854617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.854617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.933421 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.332 local terms energy: -118.357175 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -46.931 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -611.098019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.098019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394892 (E_RNA) where: Base-Base interactions energy: -450.661 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.575 local terms energy: -160.159742 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -53.205 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -604.503093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393655 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.004 local terms energy: -162.895740 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -591.378968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424726 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.122 local terms energy: -150.830478 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -586.465427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.870903 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.001 local terms energy: -153.489507 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -586.142470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.267665 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.024 local terms energy: -154.525451 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -575.106947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545741 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.611 local terms energy: -152.920378 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -562.562541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.562541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981723 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.021 local terms energy: -138.872488 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -45.892 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -574.770256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243563 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.104 local terms energy: -151.012462 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -543.155810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.155810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.772915 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.002 local terms energy: -139.208314 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -561.168120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489928 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.621 local terms energy: -138.281273 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -49.673 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -621.398761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.398761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.506855 (E_RNA) where: Base-Base interactions energy: -450.458 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.001 local terms energy: -171.047148 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -605.489247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785484 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.004 local terms energy: -165.610000 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -600.666669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.666669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886298 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.006 local terms energy: -164.972802 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -592.012735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203601 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.004 local terms energy: -155.960991 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -586.779774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.779774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049943 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.001 local terms energy: -154.934819 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -582.504534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.504534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.027578 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.010 local terms energy: -162.628192 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -572.541297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807927 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -158.633 Base-Backbone interact. energy: 0.354 local terms energy: -146.169058 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -46.077 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: 221 Temperature: 1.250000 Total energy: -552.622682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396582 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.001 local terms energy: -146.802701 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -557.821330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.969712 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.003 local terms energy: -141.252101 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -557.715465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011358 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.001 local terms energy: -143.066191 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -612.738877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.738877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.986444 (E_RNA) where: Base-Base interactions energy: -444.496 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.001 local terms energy: -168.489389 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -606.284509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460943 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.010 local terms energy: -169.753256 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -51.198 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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -598.659443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.772433 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.159 local terms energy: -153.586407 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.529 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: 222 Temperature: 1.050000 Total energy: -587.491782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721296 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.007 local terms energy: -151.130922 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.926 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -584.762465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.876770 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.001 local terms energy: -148.079659 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.925 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -567.291748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.653975 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.001 local terms energy: -153.439893 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -576.210954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.588203 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.000 local terms energy: -154.452609 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.091 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -558.532404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040395 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.001 local terms energy: -139.516171 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -44.992 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -545.050458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855077 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.001 local terms energy: -150.738989 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -554.115322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.115322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.344983 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.013 local terms energy: -133.448785 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.018 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: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -610.543435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.543435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.972108 (E_RNA) where: Base-Base interactions energy: -450.578 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.393304 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -605.328231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.328231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.390365 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.002 local terms energy: -164.175623 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -596.465239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789034 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.000 local terms energy: -165.886358 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -600.373043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.489381 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.001 local terms energy: -166.585918 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -586.094725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.094725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291996 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.001 local terms energy: -152.413657 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.242 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: 223 Temperature: 1.150000 Total energy: -582.407938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505189 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.004 local terms energy: -146.673622 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.527 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -564.340682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899146 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.003 local terms energy: -136.745072 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -558.119210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.119210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539342 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.002 local terms energy: -147.296978 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -46.773 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: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -553.716402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828918 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.012 local terms energy: -145.046314 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -549.658717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.150142 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.051 local terms energy: -136.464029 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -46.637 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.503924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.503924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.559482 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.047 local terms energy: -165.860799 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.721 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: 224 Temperature: 0.950000 Total energy: -608.349996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.349996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533516 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -179.084 Base-Backbone interact. energy: -0.000 local terms energy: -162.471953 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -592.875618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.203512 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.005 local terms energy: -159.009937 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.295 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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -591.956001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.095881 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.000 local terms energy: -145.096443 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -50.794 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -589.152732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.152732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864454 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -158.366163 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -580.823316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016522 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.003 local terms energy: -154.915295 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -574.275488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.275488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661424 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.290 local terms energy: -157.517592 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.688 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -561.726820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.726820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830734 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.172 local terms energy: -145.115606 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.405 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -553.612800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953934 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.004 local terms energy: -130.910876 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -47.586 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: 224 Temperature: 1.350000 Total energy: -547.639050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964524 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.441 local terms energy: -137.682463 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -48.524 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: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -610.543020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.543020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.767160 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.007 local terms energy: -165.066442 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -614.482536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.482536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.749578 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.042 local terms energy: -170.927639 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -602.234912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.234912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460998 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.001 local terms energy: -168.942682 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -591.065791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449608 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.002 local terms energy: -151.323569 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -584.706699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.948974 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.046 local terms energy: -159.919103 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -576.070573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.297770 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.002 local terms energy: -151.430757 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.541 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -571.466148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547609 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.000 local terms energy: -143.296653 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -555.402204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.993014 (E_RNA) where: Base-Base interactions energy: -402.846 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.003 local terms energy: -153.143242 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -560.949212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123241 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.004 local terms energy: -138.513369 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.933 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: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -550.473898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.473898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.140533 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.054 local terms energy: -151.687781 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -609.965170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.965170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.518140 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.007 local terms energy: -170.696165 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -599.528116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.796489 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.000 local terms energy: -161.017850 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -603.429425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682548 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.002 local terms energy: -165.430603 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.157 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: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.532691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732337 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.123 local terms energy: -151.360119 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -582.468938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.468938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.609636 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.002 local terms energy: -148.399973 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -576.992035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103120 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.012 local terms energy: -149.233774 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -580.504829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075982 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.003 local terms energy: -162.308752 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.973 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -543.149065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.709738 (E_RNA) where: Base-Base interactions energy: -413.475 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.046 local terms energy: -130.188415 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -47.268 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -556.651297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146019 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.010 local terms energy: -148.456672 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -48.576 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -549.453994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.453994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594115 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.012 local terms energy: -132.572266 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.796 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -606.934656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.934656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227895 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -177.426 Base-Backbone interact. energy: -0.006 local terms energy: -163.948055 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.930 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: 227 Temperature: 0.950000 Total energy: -603.734099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.111550 (E_RNA) where: Base-Base interactions energy: -441.977 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.025 local terms energy: -162.108681 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -52.676 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.552307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.552307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730570 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.016 local terms energy: -153.529187 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -589.198839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362775 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.044 local terms energy: -156.192626 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -589.014483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416292 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.000 local terms energy: -154.862418 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.008 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -582.802040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057005 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.003 local terms energy: -160.568267 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -576.839835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212023 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.001 local terms energy: -150.856586 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -575.471590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121562 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.002 local terms energy: -146.893989 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -551.677287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008674 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.016 local terms energy: -133.858568 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -549.089784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.387018 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.000 local terms energy: -140.494190 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.454417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723381 (E_RNA) where: Base-Base interactions energy: -442.123 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.001 local terms energy: -163.599419 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -50.850 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -600.757847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282977 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.005 local terms energy: -164.424814 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -48.323 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -604.812573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.812573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130975 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.004 local terms energy: -167.390442 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -587.434868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600128 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.003 local terms energy: -152.205572 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.871 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -587.300114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.300114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.432027 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -166.943 Base-Backbone interact. energy: 0.705 local terms energy: -159.064572 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -578.614537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.007103 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.213 local terms energy: -147.151478 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -567.620076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140801 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.004 local terms energy: -148.662938 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -579.980115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195622 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.247 local terms energy: -156.915334 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -49.770 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -557.324851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853913 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.002 local terms energy: -144.061608 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.529 (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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -530.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937022 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.005 local terms energy: -135.148108 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.380993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.380993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.498637 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.003 local terms energy: -166.402900 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -51.212 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: 229 Temperature: 0.950000 Total energy: -610.736070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.736070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.860810 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.004 local terms energy: -167.794022 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -602.131934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399133 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.001 local terms energy: -168.019399 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -588.218700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383157 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.001 local terms energy: -155.915845 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -582.136556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351676 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.246 local terms energy: -163.245643 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.582 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -571.942679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.527511 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.002 local terms energy: -154.928233 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -570.471218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677062 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.018 local terms energy: -150.208616 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -564.541601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.541601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.733315 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.002 local terms energy: -146.898323 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -541.019801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.019801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435446 (E_RNA) where: Base-Base interactions energy: -408.309 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.002 local terms energy: -133.124538 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -547.070534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197549 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.147 local terms energy: -132.014864 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -47.496 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -614.962819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.962819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.000933 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -180.409 Base-Backbone interact. energy: -0.278 local terms energy: -167.650206 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -600.614749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.698726 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.003 local terms energy: -157.239220 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -600.682918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459607 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.000 local terms energy: -164.958647 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.961 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: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -590.512038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596100 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.001 local terms energy: -157.990104 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -570.879487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262262 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.317 local terms energy: -157.100552 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -569.509379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.795271 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.001 local terms energy: -150.191331 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -557.110559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.730865 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.239 local terms energy: -147.347702 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -560.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612203 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.001 local terms energy: -145.397373 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -548.896591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.896591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034637 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.016 local terms energy: -143.731207 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -532.251697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.251697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864287 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.001 local terms energy: -133.566152 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -44.990 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -610.346080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.346080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.642169 (E_RNA) where: Base-Base interactions energy: -447.389 where: short stacking energy: -173.091 Base-Backbone interact. energy: -0.002 local terms energy: -163.251703 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -607.668333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.668333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.921956 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.000 local terms energy: -162.745909 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -599.269969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.269969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338695 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -165.037 Base-Backbone interact. energy: 0.194 local terms energy: -167.082671 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -50.879 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: 231 Temperature: 1.050000 Total energy: -579.937071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538547 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.072 local terms energy: -155.644712 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -588.058495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.058495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536531 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.001 local terms energy: -158.871620 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.953 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -564.421068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147567 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.591 local terms energy: -152.233628 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -44.935 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -582.625764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.625764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796556 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.003 local terms energy: -150.039696 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -571.790432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.790432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028322 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -149.169088 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -548.843403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340623 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.604 local terms energy: -134.924077 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -543.501264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636989 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.003 local terms energy: -132.865272 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -615.092418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.092418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.183927 (E_RNA) where: Base-Base interactions energy: -445.696 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.122 local terms energy: -169.365990 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -602.453641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.453641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775911 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -171.946 Base-Backbone interact. energy: 0.990 local terms energy: -160.477472 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.834 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -594.984795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190927 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.579 local terms energy: -162.433207 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.383 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -587.611403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675303 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.043 local terms energy: -158.623037 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -47.695 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: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -566.651737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.888281 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.013 local terms energy: -142.104693 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -574.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764222 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -164.842 Base-Backbone interact. energy: -0.074 local terms energy: -152.517002 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -46.656 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -567.839302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986439 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.023 local terms energy: -139.516810 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -568.848284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.264379 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.300 local terms energy: -154.371515 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -555.377369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.377369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578351 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.011 local terms energy: -135.664830 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -17.039 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -549.084280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500887 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.011 local terms energy: -140.276981 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -608.894007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.894007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.991890 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.304242 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.396 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.232205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357769 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.403 local terms energy: -165.277914 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -602.311668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.192912 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -177.278 Base-Backbone interact. energy: -0.002 local terms energy: -159.421823 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -585.715554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.715554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803494 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.042 local terms energy: -160.770537 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -50.191 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -576.105279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247720 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.006 local terms energy: -158.769671 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -576.873871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168354 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.005 local terms energy: -149.110708 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -560.497389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.796271 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.003 local terms energy: -140.153794 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -563.738096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052588 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.442 local terms energy: -150.473836 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -541.553606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027529 (E_RNA) where: Base-Base interactions energy: -405.962 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.157 local terms energy: -136.565217 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -537.089048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.089048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.107895 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.239 local terms energy: -136.481148 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -600.763387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872890 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.001 local terms energy: -164.435665 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -603.272277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.272277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556015 (E_RNA) where: Base-Base interactions energy: -441.108 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.008 local terms energy: -162.439753 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -606.907691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.907691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174439 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.000 local terms energy: -177.152194 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -588.254163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401674 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.001 local terms energy: -163.082647 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -584.698379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.698379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739999 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -165.623 Base-Backbone interact. energy: 0.906 local terms energy: -154.155989 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -564.343646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512530 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.003 local terms energy: -153.803577 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -46.995 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -559.569002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831084 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.002 local terms energy: -146.713740 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -577.280890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.280890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587156 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.024 local terms energy: -149.735975 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -565.409247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.409247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.876701 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.577 local terms energy: -150.379258 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -50.526 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -540.435017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.435017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.847568 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.472 local terms energy: -132.052948 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -601.733172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.733172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821982 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.012 local terms energy: -160.541787 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -601.405261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628463 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.257 local terms energy: -164.846612 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.748 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.679401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.679401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767473 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.122 local terms energy: -161.067987 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.335 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: 235 Temperature: 1.050000 Total energy: -596.938669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196280 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.221 local terms energy: -163.578773 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -51.335 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -585.361155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.361155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947673 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.000 local terms energy: -159.030600 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -573.010577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377652 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -149.288236 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -573.369099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612206 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.212 local terms energy: -144.356660 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.328 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -565.521445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.521445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046464 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.002 local terms energy: -151.385604 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.301 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -561.098736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.217004 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.001 local terms energy: -133.551387 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -535.332287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899304 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.003 local terms energy: -134.998127 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -611.418848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.418848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655992 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.004 local terms energy: -165.782407 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -595.886181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.886181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.215171 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.002 local terms energy: -158.489783 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.479 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -600.178343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.178343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494099 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.984411 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -52.501 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -606.174633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.174633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.550535 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -166.071998 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -578.356652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.356652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563764 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.002 local terms energy: -149.616442 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.222261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542185 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.002 local terms energy: -156.322743 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -570.742151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.742151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299711 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.239 local terms energy: -148.821024 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -557.604895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996207 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -138.029378 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -545.098719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509083 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.043 local terms energy: -133.088804 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -48.647 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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -549.820039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.820039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.116709 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.001 local terms energy: -143.730946 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.150 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -617.486681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.486681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.800416 (E_RNA) where: Base-Base interactions energy: -446.865 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.179 local terms energy: -170.905838 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -602.893251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.893251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132331 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.001 local terms energy: -162.232264 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -594.688931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.855906 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.001 local terms energy: -163.004781 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -593.072201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219655 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.002 local terms energy: -161.295096 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -571.560964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773975 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.003 local terms energy: -142.260195 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -579.824713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270225 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -150.628652 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -568.906310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.906310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273188 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.001 local terms energy: -142.725563 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -49.921 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: 237 Temperature: 1.250000 Total energy: -549.648949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842752 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.046 local terms energy: -134.966347 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -47.651 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -547.065446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538255 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.407 local terms energy: -138.807001 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -547.597213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.597213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736295 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.001 local terms energy: -139.104062 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -46.950 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.492234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.492234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.574136 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.003 local terms energy: -163.347207 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -603.927049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.927049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282486 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -177.219 Base-Backbone interact. energy: -0.001 local terms energy: -164.921322 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -598.464307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.464307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039218 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.002 local terms energy: -166.115393 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -599.888040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124009 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.001 local terms energy: -167.022360 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.947167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086024 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.000 local terms energy: -156.734304 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -50.884 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -573.192069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433614 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.044 local terms energy: -156.102377 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.528 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -556.417329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039352 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -147.859 Base-Backbone interact. energy: 0.428 local terms energy: -157.025634 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.567 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -557.416077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182199 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.001 local terms energy: -147.438174 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -45.862 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -556.564891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.564891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673782 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.005 local terms energy: -130.298174 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -47.977 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -562.346981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448599 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.002 local terms energy: -151.782941 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.323 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -605.728410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.728410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.061323 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.002 local terms energy: -169.398765 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.212090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.212090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.527164 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.124 local terms energy: -164.491805 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -595.063907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494256 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.050 local terms energy: -156.727024 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -591.557953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.557953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576078 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.004 local terms energy: -155.691701 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -584.276316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533522 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.122 local terms energy: -154.227180 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -563.813388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.208530 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.157 local terms energy: -142.793707 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -48.594 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -572.658482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882397 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.282 local terms energy: -149.957936 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.323 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -549.420654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.420654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598492 (E_RNA) where: Base-Base interactions energy: -411.568 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.001 local terms energy: -138.028960 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -550.205305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365601 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.004 local terms energy: -141.064007 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -48.753 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -543.549995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.549995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004456 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.019 local terms energy: -131.907042 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -47.507 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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -608.614824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.614824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.780930 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.314752 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -609.906631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.906631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044394 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.002 local terms energy: -168.712493 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.220 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: 240 Temperature: 1.000000 Total energy: -606.707555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971856 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.239 local terms energy: -175.450893 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -50.883 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -588.442327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654954 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.001 local terms energy: -160.135764 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -590.797760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.046377 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.165 local terms energy: -157.820924 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -562.449686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845547 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.240 local terms energy: -148.140500 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -566.102702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.386804 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.004 local terms energy: -153.753294 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.512 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -550.066836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.325634 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -157.956 Base-Backbone interact. energy: 0.222 local terms energy: -137.342546 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -45.365 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: 240 Temperature: 1.300000 Total energy: -550.602592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265700 (E_RNA) where: Base-Base interactions energy: -412.899 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.124 local terms energy: -138.242998 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.994 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -556.049963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338414 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.002 local terms energy: -142.747051 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -49.647 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: 241 Temperature: 0.900000 Total energy: -614.564824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.564824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.933572 (E_RNA) where: Base-Base interactions energy: -452.658 where: short stacking energy: -177.537 Base-Backbone interact. energy: 0.010 local terms energy: -162.371699 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.849750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.849750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001390 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.123 local terms energy: -164.418846 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -52.179 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: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -600.737809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858691 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.003 local terms energy: -164.106426 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -593.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691383 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.002 local terms energy: -152.904520 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -50.110 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: 241 Temperature: 1.100000 Total energy: -585.167997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339804 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -166.821 Base-Backbone interact. energy: 0.616 local terms energy: -151.744019 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -574.848615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070964 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.011 local terms energy: -155.437929 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -570.403886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.633888 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.049 local terms energy: -152.023776 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -559.087354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.288649 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.000 local terms energy: -139.217196 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -562.079636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219142 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.003 local terms energy: -144.352537 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -546.547772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.547772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.757344 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.007 local terms energy: -135.230651 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.425 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -612.993904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.993904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.105321 (E_RNA) where: Base-Base interactions energy: -450.338 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.242 local terms energy: -162.525418 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -52.134 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: 242 Temperature: 0.950000 Total energy: -610.303178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.303178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471766 (E_RNA) where: Base-Base interactions energy: -441.748 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.290 local terms energy: -168.433024 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -603.086410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.299229 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.012 local terms energy: -164.093517 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -597.745003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.745003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405058 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.041 local terms energy: -159.352058 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -580.724242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846705 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.003 local terms energy: -155.116232 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -567.975640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322389 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.002 local terms energy: -149.028166 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -576.780998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326396 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.004 local terms energy: -153.708200 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -554.549719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.549719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219227 (E_RNA) where: Base-Base interactions energy: -417.780 where: short stacking energy: -159.809 Base-Backbone interact. energy: 0.127 local terms energy: -137.566052 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -554.232697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722957 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.035 local terms energy: -144.813629 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -46.266 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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -553.485550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.485550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766070 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.014 local terms energy: -131.729308 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -607.860028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.018394 (E_RNA) where: Base-Base interactions energy: -444.495 where: short stacking energy: -172.055 Base-Backbone interact. energy: -1.157 local terms energy: -162.366281 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -599.673999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729188 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.001 local terms energy: -155.834785 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -595.133651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.133651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902936 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.000 local terms energy: -163.283431 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.766069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.766069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907266 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.005 local terms energy: -160.875912 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -575.464238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.713795 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.002 local terms energy: -151.723208 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -578.677869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149208 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.005 local terms energy: -155.873095 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -565.995949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.995949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472959 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.043 local terms energy: -147.778530 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -49.838 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -558.984816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521719 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.003 local terms energy: -150.850345 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.165 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -543.651769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.159548 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.004 local terms energy: -129.838384 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -537.725683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.725683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418561 (E_RNA) where: Base-Base interactions energy: -398.874 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.161 local terms energy: -139.383471 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -47.235 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -612.737714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.737714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.846207 (E_RNA) where: Base-Base interactions energy: -451.673 where: short stacking energy: -174.700 Base-Backbone interact. energy: -0.001 local terms energy: -161.172420 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.525540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.525540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871981 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.001 local terms energy: -169.528616 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.979 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -606.821061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986903 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.001 local terms energy: -170.025226 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.823197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000103 (E_RNA) where: Base-Base interactions energy: -435.532 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -154.618921 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -577.872764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972129 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.157 local terms energy: -151.752266 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.376 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: 244 Temperature: 1.150000 Total energy: -578.276741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.691562 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.042 local terms energy: -148.356480 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -566.433848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967539 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.002 local terms energy: -142.918243 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -550.817063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.817063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265909 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.137 local terms energy: -140.306262 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -561.344211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884429 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.002 local terms energy: -136.945895 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -548.114710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.114710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771478 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.003 local terms energy: -142.587788 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -611.134568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227414 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.001 local terms energy: -170.220468 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.739 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.364277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562236 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.124 local terms energy: -162.231847 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.455 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -600.807623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.016462 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.001 local terms energy: -161.056492 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.175 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -583.416717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.602857 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.001 local terms energy: -151.919979 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -586.546534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829669 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.001 local terms energy: -153.827564 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -573.987776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333931 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.257 local terms energy: -146.878669 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -564.308423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732942 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.003 local terms energy: -138.977061 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.364 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: 245 Temperature: 1.250000 Total energy: -562.331684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.331684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.535327 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.003 local terms energy: -143.854278 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -547.019674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451326 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.006 local terms energy: -138.757945 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -48.098 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -548.990244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.139134 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.030 local terms energy: -140.679628 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -607.834033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946323 (E_RNA) where: Base-Base interactions energy: -447.475 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.001 local terms energy: -160.469975 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -605.757336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.757336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923430 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.001 local terms energy: -167.731660 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.377480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559329 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.003 local terms energy: -161.330656 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -595.366469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.366469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551601 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.435 local terms energy: -163.194983 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -52.831 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -594.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560068 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.157 local terms energy: -154.107755 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.183 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.864056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.864056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462752 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.001 local terms energy: -154.236288 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -580.385099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.385099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522463 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.034 local terms energy: -152.160951 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.692 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -558.660603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.323481 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.001 local terms energy: -131.808191 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -566.308734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501131 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.001 local terms energy: -137.608141 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -554.461469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.563434 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.009 local terms energy: -138.715554 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.473 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -611.097152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.097152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.292620 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.000 local terms energy: -170.087669 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -51.622 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: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -613.160103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.160103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.324455 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.000 local terms energy: -165.109760 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -603.217933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.217933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.340741 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.003 local terms energy: -167.151028 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.554 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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -591.240478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455382 (E_RNA) where: Base-Base interactions energy: -439.161 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.009 local terms energy: -152.285125 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -580.978358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.132816 (E_RNA) where: Base-Base interactions energy: -433.961 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.124 local terms energy: -147.047365 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -50.543 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: 247 Temperature: 1.150000 Total energy: -583.683630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785901 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.011 local terms energy: -157.822649 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -574.801741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139129 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.296 local terms energy: -140.946465 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -565.627388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982736 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.006 local terms energy: -142.142160 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -570.874588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406989 (E_RNA) where: Base-Base interactions energy: -421.795 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.001 local terms energy: -149.611192 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.567 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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -548.140643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494653 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.003 local terms energy: -135.681080 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -615.613929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.613929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.711910 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.001 local terms energy: -171.205694 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -52.266 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -607.018411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272705 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.000 local terms energy: -168.922855 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -596.110281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.371068 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.001 local terms energy: -162.997330 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.749 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -592.126767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545095 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.002 local terms energy: -162.348500 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.402 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -590.732421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.732421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.018455 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.001 local terms energy: -160.800376 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -603.119615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508323 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.007 local terms energy: -167.611826 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -574.565053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762018 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.241 local terms energy: -143.753305 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -564.645856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.957228 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.031 local terms energy: -144.268260 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -556.308075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.308075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765348 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.050 local terms energy: -141.497783 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -562.493332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663156 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.044 local terms energy: -147.289496 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -601.785871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880649 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.412 local terms energy: -161.798365 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -47.995 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: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -620.681652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.681652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.853250 (E_RNA) where: Base-Base interactions energy: -447.433 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.048 local terms energy: -173.372098 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -51.884 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -601.240995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782104 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.043 local terms energy: -165.916487 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -586.859092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949770 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.001 local terms energy: -146.242818 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -585.172252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.172252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717421 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.217 local terms energy: -158.960373 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -54.120 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -582.665631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107714 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.005 local terms energy: -152.863172 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -578.992339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241408 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.002 local terms energy: -156.357413 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -555.412414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.758807 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.241 local terms energy: -148.694167 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -548.215666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.215666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720024 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.002 local terms energy: -142.885181 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -553.682012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.682012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955336 (E_RNA) where: Base-Base interactions energy: -399.832 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.075 local terms energy: -154.048886 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -597.446566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.625002 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.003 local terms energy: -158.393031 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -48.019 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -608.043905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.043905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253801 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.001 local terms energy: -161.281907 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -599.099966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.099966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.221898 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.001 local terms energy: -160.175055 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.503501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.913164 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.042 local terms energy: -152.152676 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -589.458685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.770912 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.013 local terms energy: -158.115257 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.259 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: 250 Temperature: 1.150000 Total energy: -564.965067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296948 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.286 local terms energy: -146.822667 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -48.662 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -569.180251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404189 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.000 local terms energy: -137.484600 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.619 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -559.653426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.653426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422681 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.055 local terms energy: -141.534233 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -563.240508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.240508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538258 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.632 local terms energy: -144.056321 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -544.670803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.670803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741777 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.003 local terms energy: -136.452112 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.243799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.243799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.395172 (E_RNA) where: Base-Base interactions energy: -438.643 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.002 local terms energy: -165.750626 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -599.676785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.844369 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.004 local terms energy: -154.359883 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.475 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: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -598.749345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.124808 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.001 local terms energy: -157.620790 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.845 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -599.991103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.222143 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.027 local terms energy: -161.559924 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -588.909109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490337 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.172243 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -581.623220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837847 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.000 local terms energy: -153.746787 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.622 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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -582.432643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903346 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.167 local terms energy: -149.403093 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -52.121 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -575.310891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.529000 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.291 local terms energy: -147.499539 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -531.726641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.726641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.405513 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.009 local terms energy: -133.040389 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -47.585 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -535.159096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.361806 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -147.976 Base-Backbone interact. energy: 3.125 local terms energy: -134.724931 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -611.124035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.124035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271994 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.001 local terms energy: -165.686481 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -599.261129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.261129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.292017 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.004 local terms energy: -151.998879 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -49.546 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -594.004535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372041 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.001 local terms energy: -159.270224 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -584.823324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951477 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.289 local terms energy: -156.923009 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.378 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -585.335130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.335130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529028 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.019 local terms energy: -158.281023 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -581.124213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.124213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559417 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.002 local terms energy: -160.884614 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -49.753 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: 252 Temperature: 1.200000 Total energy: -568.849729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.049305 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.002 local terms energy: -137.343597 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.151 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -559.822924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.822924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075329 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -163.598 Base-Backbone interact. energy: 0.103 local terms energy: -135.456422 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -48.003 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -556.059091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.059091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340322 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.020 local terms energy: -136.661575 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -529.418870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.418870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.479819 (E_RNA) where: Base-Base interactions energy: -411.326 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.049 local terms energy: -118.641111 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -608.825250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.825250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.027024 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.122 local terms energy: -164.929615 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -52.662 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: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.969068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.969068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065424 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.291 local terms energy: -166.163612 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -589.199183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357556 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.002 local terms energy: -160.312833 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.209 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -585.793985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046471 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.592 local terms energy: -157.243458 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -581.559049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111773 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.000 local terms energy: -157.144513 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -584.905510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.905510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004058 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.002 local terms energy: -157.394706 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -572.356842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660921 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.360 local terms energy: -140.092706 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -560.831586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653054 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.042 local terms energy: -147.403152 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -48.026 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -557.817861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492640 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.090 local terms energy: -149.619630 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -529.422159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.422159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.648389 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.323 local terms energy: -138.863513 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -617.028664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.028664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.388093 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.003 local terms energy: -172.232215 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -608.980586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.980586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281491 (E_RNA) where: Base-Base interactions energy: -443.266 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.001 local terms energy: -166.014022 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -591.155834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313194 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.159015 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -585.386571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.386571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.502552 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.002 local terms energy: -144.846251 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -583.522208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754950 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.001 local terms energy: -152.076226 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -52.665 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: 254 Temperature: 1.150000 Total energy: -585.716102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140014 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.315 local terms energy: -162.112257 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -572.747449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270962 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.001 local terms energy: -149.557319 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -554.914860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.258627 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.001 local terms energy: -144.161486 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -49.475 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: 254 Temperature: 1.300000 Total energy: -535.487498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.005798 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.024 local terms energy: -133.664578 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -549.302450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.302450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.700965 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.015 local terms energy: -140.089412 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -613.302392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.302392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582014 (E_RNA) where: Base-Base interactions energy: -446.989 where: short stacking energy: -176.826 Base-Backbone interact. energy: -0.241 local terms energy: -166.352545 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -52.506 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -607.746508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.746508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959446 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.000 local terms energy: -165.987678 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.045 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: 255 Temperature: 1.000000 Total energy: -588.383984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752509 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.046 local terms energy: -156.936691 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -586.884084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365529 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.008 local terms energy: -155.528369 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -47.969 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: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -582.096240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424879 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.004 local terms energy: -159.847246 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -577.459663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025763 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.584 local terms energy: -154.969972 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.894 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -578.311983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614519 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.165 local terms energy: -158.957386 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -573.820591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006861 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.048 local terms energy: -154.014169 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -557.809372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.384173 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.417 local terms energy: -141.701776 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -545.296757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541516 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -154.809 Base-Backbone interact. energy: 0.187 local terms energy: -136.434933 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -613.261803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.261803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.406020 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.000 local terms energy: -170.502965 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.590 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -611.629895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.629895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.009056 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.002 local terms energy: -169.872857 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.549 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -590.133748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.133748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.303535 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.000 local terms energy: -159.302736 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -47.128 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -592.508888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.865504 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.123 local terms energy: -155.532586 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.249660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503288 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.001 local terms energy: -147.230651 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -578.234039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781973 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.001 local terms energy: -156.102619 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -562.659213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.878858 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.418 local terms energy: -140.092572 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -581.158308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610400 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.000 local terms energy: -162.255169 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -573.011322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.011322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337736 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -132.838936 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -562.676228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972804 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.012 local terms energy: -145.131463 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.329 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -606.140806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.140806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.473141 (E_RNA) where: Base-Base interactions energy: -446.825 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.001 local terms energy: -159.647171 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -604.050483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215726 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.001 local terms energy: -164.006073 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -590.709937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969409 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.007 local terms energy: -154.574243 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -591.353293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.737747 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.044 local terms energy: -160.191506 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.470988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711633 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.278 local terms energy: -147.647862 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -48.589 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -572.959458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.022446 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.164 local terms energy: -139.623296 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -582.207096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515257 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.001 local terms energy: -146.617822 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -47.792 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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -565.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.620674 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.001 local terms energy: -153.733009 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -559.223027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.223027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496602 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.004 local terms energy: -144.050864 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -537.381287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.381287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.773837 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.291 local terms energy: -137.060075 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -48.470 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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -610.317186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.317186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.509634 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -177.434 Base-Backbone interact. energy: -0.000 local terms energy: -162.147969 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -608.992194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.992194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235552 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -176.551 Base-Backbone interact. energy: -0.413 local terms energy: -161.202436 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -597.247577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.247577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543658 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.001 local terms energy: -156.364421 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -592.543796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846129 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.003 local terms energy: -154.154470 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -573.015955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633871 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.002 local terms energy: -149.511165 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -580.732791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436005 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.001 local terms energy: -149.978049 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -563.103609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747168 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.000 local terms energy: -142.467790 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -558.492785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845160 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.001 local terms energy: -143.270178 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -46.529 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -563.200481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384120 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.003 local terms energy: -146.420425 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -536.585960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.585960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938424 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.003 local terms energy: -127.906028 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.164302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.164302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.357831 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.001 local terms energy: -161.582109 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -602.402774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.402774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758187 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.001 local terms energy: -165.445684 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -52.835 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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -596.787265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959068 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.041 local terms energy: -158.951028 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -581.604676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.604676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755211 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.005 local terms energy: -152.077758 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -576.448155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.952089 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.004 local terms energy: -160.595516 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -580.013306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180000 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.001 local terms energy: -152.976587 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -572.754969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.754969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945360 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.003 local terms energy: -144.350217 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -566.683719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.105571 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.001 local terms energy: -149.682956 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -565.984165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357835 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.002 local terms energy: -144.773246 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -47.701 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -550.596518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.596518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.926247 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.019 local terms energy: -147.791920 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -621.505603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.505603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.534012 (E_RNA) where: Base-Base interactions energy: -448.063 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.000 local terms energy: -173.470317 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -51.198 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -604.983695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.183522 (E_RNA) where: Base-Base interactions energy: -445.765 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.000 local terms energy: -159.418521 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -601.970345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.970345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170911 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.001 local terms energy: -162.360167 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -577.284546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.284546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811584 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.001 local terms energy: -141.671746 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -591.471066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570051 (E_RNA) where: Base-Base interactions energy: -437.873 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.003 local terms energy: -153.694508 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.811 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -578.920751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498409 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.001 local terms energy: -149.175152 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -587.503451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918413 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.003 local terms energy: -163.197435 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.797 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -555.925698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156119 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.005 local terms energy: -138.439463 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -556.317947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.126521 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.006 local terms energy: -136.332228 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -548.104976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.104976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617762 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.003 local terms energy: -143.724285 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -47.251 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: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -616.089441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.089441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.220676 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.000 local terms energy: -170.541808 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -48.785 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: 261 Temperature: 0.950000 Total energy: -601.543093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730197 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.005 local terms energy: -158.780946 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -600.460878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.460878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520876 (E_RNA) where: Base-Base interactions energy: -442.267 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.001 local terms energy: -158.252895 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -586.580013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336786 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.003 local terms energy: -162.662794 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -577.936834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353170 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.001 local terms energy: -152.571151 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -573.285560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.468275 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.002 local terms energy: -146.770622 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -565.025468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186100 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.005 local terms energy: -147.827220 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -45.733 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -560.263299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.263299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781060 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.125 local terms energy: -144.255472 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -560.675803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835414 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.041 local terms energy: -149.796711 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -544.769716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.769716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.043128 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.001 local terms energy: -127.951870 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -9.448 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -614.898570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.898570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.049485 (E_RNA) where: Base-Base interactions energy: -450.337 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.045 local terms energy: -164.667941 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -608.105282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.105282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424914 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.002 local terms energy: -162.889577 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.992 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: 262 Temperature: 1.000000 Total energy: -592.662496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992592 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.014 local terms energy: -154.012111 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -592.837236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178667 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.002 local terms energy: -158.270578 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -575.537018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.537018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.905439 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.011 local terms energy: -146.799420 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.336787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257876 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.004 local terms energy: -140.911423 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -558.721861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291118 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.000 local terms energy: -151.480524 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -560.480004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.480004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771169 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.243 local terms energy: -134.368432 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.467 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: 262 Temperature: 1.300000 Total energy: -558.212865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798017 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.001 local terms energy: -143.035630 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -551.794065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.794065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007679 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.315 local terms energy: -140.376697 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.377734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.377734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555015 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.127 local terms energy: -167.772550 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -604.740842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897919 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.004 local terms energy: -161.973910 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -592.632454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996200 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -157.713700 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.267 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -591.357294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.357294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552733 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.575 local terms energy: -159.018064 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.541 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: 263 Temperature: 1.100000 Total energy: -580.337523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481864 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.007 local terms energy: -144.683970 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -567.046918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529455 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.003 local terms energy: -141.637897 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -46.752 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -576.501208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671569 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.004 local terms energy: -144.910229 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -558.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.483304 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.077 local terms energy: -133.207996 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -565.077533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564835 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.007 local terms energy: -139.559284 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -540.447128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.447128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.752363 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.004 local terms energy: -123.715795 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -46.486 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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -606.639935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.639935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895614 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.004 local terms energy: -165.690141 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.908 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -600.408518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496322 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.001 local terms energy: -162.118933 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.699 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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -595.748571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075106 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.680 local terms energy: -148.958494 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -49.339 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -580.798625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946876 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.002 local terms energy: -146.083058 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.975 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -590.377209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786401 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.443314 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -569.554396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.554396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691584 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.011 local terms energy: -143.994966 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -566.229891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.229891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.679985 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.158 local terms energy: -148.046139 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -562.919221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.316886 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.631 local terms energy: -143.111517 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -549.745259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647750 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.001 local terms energy: -139.619114 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -45.229 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: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -544.639702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.639702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.896816 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.593 local terms energy: -137.436624 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -47.367 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -611.390427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.390427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725260 (E_RNA) where: Base-Base interactions energy: -446.830 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.004 local terms energy: -164.891906 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.188 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -602.214660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694964 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.001 local terms energy: -166.511417 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -593.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752297 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.001 local terms energy: -161.544274 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -597.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788027 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.166 local terms energy: -160.398376 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -580.684439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909063 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.002 local terms energy: -151.832997 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -582.314262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753728 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.003 local terms energy: -158.237856 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -559.869670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589949 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.046 local terms energy: -137.460864 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -554.566332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.566332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.083885 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.000 local terms energy: -152.443926 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -551.287391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.287391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539085 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.001 local terms energy: -146.464208 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -48.859 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -546.043101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.334668 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.009 local terms energy: -144.415409 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120631 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.001 local terms energy: -170.746625 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.036 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -602.868340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.156699 (E_RNA) where: Base-Base interactions energy: -441.216 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.000 local terms energy: -161.940271 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.028 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -594.904311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.904311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949151 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.001 local terms energy: -166.166040 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -50.077 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: 266 Temperature: 1.050000 Total energy: -593.139676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383343 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.074 local terms energy: -160.176030 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.121 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: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -585.849556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.238852 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.122 local terms energy: -154.655740 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -584.148945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.219789 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.002 local terms energy: -149.071485 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -51.224 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -568.756385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.756385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064561 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.003 local terms energy: -139.314791 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -48.505 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: 266 Temperature: 1.250000 Total energy: -557.452812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.705742 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.001 local terms energy: -142.104109 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -535.593010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.129360 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.050 local terms energy: -132.799882 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -551.487008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.076012 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.003 local terms energy: -153.811802 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.687 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: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -605.266328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388977 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.014 local terms energy: -160.956934 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -50.820 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -605.355319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827435 (E_RNA) where: Base-Base interactions energy: -442.785 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.002 local terms energy: -163.040978 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -597.344301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.344301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694488 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.002 local terms energy: -162.383838 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.728 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -575.766883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165150 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.591 local terms energy: -148.549559 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -589.584176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999101 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.001 local terms energy: -160.825558 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.030 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: 267 Temperature: 1.150000 Total energy: -587.288876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759266 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.001 local terms energy: -152.378182 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.437 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -569.289965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.289965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654545 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.006 local terms energy: -144.433868 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.121 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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -554.742284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047065 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.043 local terms energy: -130.594686 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -558.451842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.451842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408063 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.002 local terms energy: -143.211356 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -547.505751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.505751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073804 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.002 local terms energy: -134.212474 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -609.496860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588667 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -170.489942 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -612.471535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.471535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.765149 (E_RNA) where: Base-Base interactions energy: -448.567 where: short stacking energy: -176.797 Base-Backbone interact. energy: -0.003 local terms energy: -164.717178 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.312979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384266 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.001 local terms energy: -158.728652 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -47.991 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: 268 Temperature: 1.050000 Total energy: -577.670827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.670827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777118 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.001 local terms energy: -149.575196 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -47.415 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: 268 Temperature: 1.100000 Total energy: -581.974848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.974848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724323 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.000 local terms energy: -156.594138 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -579.014514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040065 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -162.859 Base-Backbone interact. energy: 0.131 local terms energy: -151.627577 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.432 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -567.296833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.296833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827384 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.002 local terms energy: -147.990176 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -568.576822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.029090 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -152.937 Base-Backbone interact. energy: 0.081 local terms energy: -161.498483 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -561.959898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.270502 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.063 local terms energy: -149.044900 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -554.350123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.350123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802787 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.000 local terms energy: -146.946676 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -609.352286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.545769 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.006 local terms energy: -167.987061 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.363583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.363583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.551939 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.010 local terms energy: -163.462319 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -589.444662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561227 (E_RNA) where: Base-Base interactions energy: -438.259 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -151.300346 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.523 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -598.939548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.939548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135504 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.060 local terms energy: -157.297010 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.703 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -584.297756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.297756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916062 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.002 local terms energy: -162.894720 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -577.777444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207270 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.049 local terms energy: -157.773434 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -558.414121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887702 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.001 local terms energy: -145.891204 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -46.176 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: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -570.382536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.382536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.745237 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.007 local terms energy: -142.117052 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -553.911901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.911901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459488 (E_RNA) where: Base-Base interactions energy: -411.987 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.122 local terms energy: -142.350188 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -556.511143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943981 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.003 local terms energy: -146.519436 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.937 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.239751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.239751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.440243 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -175.842 Base-Backbone interact. energy: -0.003 local terms energy: -163.881627 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -51.150 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: 270 Temperature: 0.950000 Total energy: -603.400104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.400104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599500 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.001 local terms energy: -161.960074 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.344 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: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -595.051054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552349 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -172.331 Base-Backbone interact. energy: 1.335 local terms energy: -160.347908 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.246 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: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -580.462757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.700473 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.006 local terms energy: -153.640328 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.824 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -585.823926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.823926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910577 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -157.186213 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.927 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -570.702605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.702605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851169 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.003 local terms energy: -154.858883 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -570.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876449 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.002 local terms energy: -145.175724 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -558.978216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234653 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.200 local terms energy: -145.779293 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -565.947077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.947077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215846 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.162 local terms energy: -143.848992 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -545.942246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.942246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821809 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.790 local terms energy: -138.004567 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.205645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.311976 (E_RNA) where: Base-Base interactions energy: -449.047 where: short stacking energy: -174.847 Base-Backbone interact. energy: 0.546 local terms energy: -162.811069 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -606.700785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.700785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964706 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.001 local terms energy: -166.266163 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.703 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: 271 Temperature: 1.000000 Total energy: -601.650141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803965 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -171.535 Base-Backbone interact. energy: 0.092 local terms energy: -162.393729 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.189 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: 271 Temperature: 1.050000 Total energy: -580.129056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808883 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.026 local terms energy: -150.507286 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.180 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: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -594.080518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.080518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560180 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.005 local terms energy: -167.800368 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -581.271588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696858 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -150.958478 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -566.331601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.631766 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.125 local terms energy: -157.437647 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.552 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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -564.818077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006339 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.042 local terms energy: -137.446359 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -556.469905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013418 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.000 local terms energy: -140.883543 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -550.927894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559475 (E_RNA) where: Base-Base interactions energy: -406.738 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.005 local terms energy: -144.816747 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.120 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -604.323080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.323080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458239 (E_RNA) where: Base-Base interactions energy: -447.504 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.000 local terms energy: -156.953401 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.046 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -604.897700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.111942 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.007 local terms energy: -160.512105 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -595.184359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535300 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.000 local terms energy: -153.149449 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -589.021195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725485 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.122 local terms energy: -155.551255 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -584.830888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.830888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.840836 (E_RNA) where: Base-Base interactions energy: -440.222 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.012 local terms energy: -144.607467 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.592 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -582.782057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051527 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.002 local terms energy: -150.948065 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -582.370116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570622 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -156.237041 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -564.728547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468407 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.116 local terms energy: -146.996058 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -551.299351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.299351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.713757 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.001 local terms energy: -146.174135 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.156 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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -543.540957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.540957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.946357 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.005 local terms energy: -148.278543 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827489 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.042 local terms energy: -164.213109 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -603.089028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352438 (E_RNA) where: Base-Base interactions energy: -451.311 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.000 local terms energy: -152.041423 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.764 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -603.085267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.295695 (E_RNA) where: Base-Base interactions energy: -447.316 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.002 local terms energy: -155.978151 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.781 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -586.163883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496314 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.000 local terms energy: -158.437423 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -580.442805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009168 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -161.975 Base-Backbone interact. energy: 0.068 local terms energy: -150.442219 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -577.197945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.197945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322429 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.211 local terms energy: -144.337349 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -562.800366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272119 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.042 local terms energy: -143.374762 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -557.814501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.814501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071523 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.005 local terms energy: -145.076407 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -568.283793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047085 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.008 local terms energy: -158.788786 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -550.593072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.593072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.371302 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.001 local terms energy: -124.486934 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -606.313663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.566082 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.003 local terms energy: -164.032270 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -608.767729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.795974 (E_RNA) where: Base-Base interactions energy: -444.995 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.003 local terms energy: -163.797846 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -598.544477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615580 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.007 local terms energy: -157.939300 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.541 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -596.158447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261339 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.002 local terms energy: -159.310712 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327508 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.001 local terms energy: -155.455663 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.642220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.642220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045344 (E_RNA) where: Base-Base interactions energy: -418.285 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.000 local terms energy: -156.759603 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -51.491 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -566.473586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.473586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634494 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.011 local terms energy: -143.581532 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -47.506 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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -557.104436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253175 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.005 local terms energy: -137.916237 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -11.881 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -551.848156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.848156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.153000 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.016 local terms energy: -131.297228 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -44.648 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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -560.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216417 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.002 local terms energy: -144.326307 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -46.816 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: 275 Temperature: 0.900000 Total energy: -603.549932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.549932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.774866 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.122 local terms energy: -156.894723 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -597.703829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.703829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748172 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.304 local terms energy: -158.884714 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -591.277495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575828 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.006 local terms energy: -164.551099 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -591.525038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685761 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.043 local terms energy: -148.005131 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -583.292279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694486 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.156 local terms energy: -154.409758 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.818 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: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -584.769179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872169 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.004 local terms energy: -151.215036 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.489 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -576.664834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.664834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.819105 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.123 local terms energy: -150.835469 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -51.395 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -566.918473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421434 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.009 local terms energy: -154.520685 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -555.438222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780903 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.001 local terms energy: -131.005601 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -552.123737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.123737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557867 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.174 local terms energy: -135.019217 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -46.549 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -616.633081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.633081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.668864 (E_RNA) where: Base-Base interactions energy: -447.608 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.006 local terms energy: -169.054112 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -48.366 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -602.934489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247358 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.001 local terms energy: -162.462933 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.761 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.579042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882537 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.000 local terms energy: -155.178808 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.596273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862671 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.004 local terms energy: -150.774668 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -47.632 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -582.801142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066990 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.009 local terms energy: -158.562098 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.699 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -584.973941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117274 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.001 local terms energy: -152.496267 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.713 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -575.598138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.598138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999935 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.001 local terms energy: -149.761627 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.042 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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -564.584773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854113 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.001 local terms energy: -145.661973 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -559.415869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.415869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.787185 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.593 local terms energy: -140.223249 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -47.434 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -546.683844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.683844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703651 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.005 local terms energy: -147.639398 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -47.532 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -612.881927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.881927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.104214 (E_RNA) where: Base-Base interactions energy: -445.570 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.043 local terms energy: -167.491485 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.166 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: 277 Temperature: 0.950000 Total energy: -598.994310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.263517 (E_RNA) where: Base-Base interactions energy: -440.465 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.128 local terms energy: -158.670950 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.414 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -600.858620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.197726 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.095 local terms energy: -169.017133 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -587.273134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.464996 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.130 local terms energy: -155.256459 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -589.377101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445455 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.000 local terms energy: -158.883015 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -52.246 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -579.736956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.238770 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.318 local terms energy: -160.033354 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -574.151556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.151556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412336 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.001 local terms energy: -149.503958 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -553.949508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258033 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -159.259 Base-Backbone interact. energy: 0.006 local terms energy: -128.130138 where: bonds (distance) C4'-P energy: -7.316 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -557.524946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061721 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.042 local terms energy: -148.815054 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -544.050486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.050486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.825901 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.001 local terms energy: -139.045652 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -613.379565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.379565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585981 (E_RNA) where: Base-Base interactions energy: -444.699 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.001 local terms energy: -168.886212 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.095 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -609.814602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002341 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.280 local terms energy: -163.751943 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -588.245238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361296 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.047 local terms energy: -157.661511 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.416118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619555 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.284 local terms energy: -156.859060 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -582.405563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.405563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.770961 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.002 local terms energy: -147.028450 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -51.152 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: 278 Temperature: 1.150000 Total energy: -586.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130644 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.003 local terms energy: -151.751440 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -568.914470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571737 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.001 local terms energy: -161.817701 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -566.107305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.107305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.556719 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.240 local terms energy: -141.100026 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -49.915 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -555.832116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.832116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407190 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.341 local terms energy: -146.227601 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -544.457810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.457810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973604 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.244 local terms energy: -145.354889 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -610.769403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.769403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.873444 (E_RNA) where: Base-Base interactions energy: -446.866 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.000 local terms energy: -164.006649 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.653 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -598.015390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.038102 (E_RNA) where: Base-Base interactions energy: -440.375 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.005 local terms energy: -157.657685 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.083 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -603.840391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.840391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140106 (E_RNA) where: Base-Base interactions energy: -440.977 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.001 local terms energy: -163.161882 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -595.210558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551993 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.001 local terms energy: -161.092019 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -585.150619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539464 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.002 local terms energy: -154.167111 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -574.539354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.539354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874124 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.001 local terms energy: -152.434559 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -570.817663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427910 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.002 local terms energy: -153.133098 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -569.735051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855728 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.002 local terms energy: -151.193797 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -551.727390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.727390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180534 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.042 local terms energy: -144.711500 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -554.211085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.211085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675432 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.124 local terms energy: -149.656230 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -613.954314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.954314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237229 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.043 local terms energy: -172.873174 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -52.943 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -606.171347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277644 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.002 local terms energy: -165.962109 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -52.556 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: 280 Temperature: 1.000000 Total energy: -601.855045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.078991 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -177.927 Base-Backbone interact. energy: -0.003 local terms energy: -160.633260 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -50.678 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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -590.131523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246466 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.001 local terms energy: -157.300520 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.857000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.217983 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.003 local terms energy: -156.171964 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -567.691447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430862 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.002 local terms energy: -151.257990 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -564.503263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788433 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.007 local terms energy: -144.485785 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -568.804911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233296 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.002 local terms energy: -146.794682 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -49.651 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -569.476632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.476632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.944279 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.000 local terms energy: -143.463427 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -536.809884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.809884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147740 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.030 local terms energy: -139.145451 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -619.511026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.511026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.607101 (E_RNA) where: Base-Base interactions energy: -449.883 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.000 local terms energy: -169.723784 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.129886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240280 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.002 local terms energy: -165.928769 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -601.372038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527596 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.000 local terms energy: -160.892628 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -585.134593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.416918 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.503 local terms energy: -155.296497 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -48.925 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -580.351364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522435 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.002 local terms energy: -146.642088 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -575.551310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865608 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.122 local terms energy: -148.655745 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -565.551635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.671013 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.003 local terms energy: -138.745947 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -567.059970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549156 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.003 local terms energy: -148.878137 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -557.069378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280685 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.003 local terms energy: -138.184788 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -564.594947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.594947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.736287 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.217 local terms energy: -149.929212 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -49.192 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: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -608.065457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.159929 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.001 local terms energy: -174.266601 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -612.037901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.037901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.098909 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.001 local terms energy: -167.917353 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -584.028246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.135241 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.008 local terms energy: -150.875582 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -591.302484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471516 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.238 local terms energy: -163.633367 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -580.235013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502412 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.004 local terms energy: -146.644398 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.229 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: 282 Temperature: 1.150000 Total energy: -575.942326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393562 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.608 local terms energy: -149.115552 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -52.122 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: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.558355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475310 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.227 local terms energy: -148.134148 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.949 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -557.214134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535300 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.005 local terms energy: -147.901023 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -569.301307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862462 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.000 local terms energy: -133.728358 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -549.283844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.620033 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.005 local terms energy: -138.411288 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -612.287723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.287723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.543703 (E_RNA) where: Base-Base interactions energy: -442.856 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.001 local terms energy: -169.687264 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -51.397 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -596.449802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.593042 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.334 local terms energy: -159.803601 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -49.636 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -599.934288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.934288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267419 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.002 local terms energy: -160.524187 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.576 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -592.917034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957342 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.005 local terms energy: -151.704234 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.308 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -584.165193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586974 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.004 local terms energy: -150.502635 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.422 (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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -578.455353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851683 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.001 local terms energy: -150.116568 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -571.515769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989557 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.241 local terms energy: -154.073874 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.918 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -574.725045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186891 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.007 local terms energy: -146.085513 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -545.739309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.739309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.442720 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.004 local terms energy: -132.405430 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -547.307112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.307112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460107 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -153.266 Base-Backbone interact. energy: 2.116 local terms energy: -138.265097 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -48.883 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -605.211518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.464476 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.010 local terms energy: -162.351069 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -51.762 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: 284 Temperature: 0.950000 Total energy: -599.620016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.620016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.899602 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.001 local terms energy: -166.831117 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -602.695118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.695118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011810 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.002 local terms energy: -164.984781 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -598.563400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660539 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.002 local terms energy: -164.527382 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -51.247 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: 284 Temperature: 1.100000 Total energy: -591.519934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.519934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.629567 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -164.588226 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -579.802149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052135 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.577 local terms energy: -149.880557 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -573.134970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.349976 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.002 local terms energy: -151.770475 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -49.577 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -566.048874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863804 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.005 local terms energy: -160.169821 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -565.736351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992382 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.009 local terms energy: -152.059235 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.389 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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -544.401481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.401481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964976 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.001 local terms energy: -139.615833 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -47.407 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: 285 Temperature: 0.900000 Total energy: -617.859807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.859807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.051647 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.003 local terms energy: -171.464282 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.192 (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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.449506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463960 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.575 local terms energy: -162.050896 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -609.516731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.516731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.771518 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.000 local terms energy: -166.491650 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -50.389 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -585.223904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.223904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745819 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.005 local terms energy: -153.531420 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -587.018002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420587 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.002 local terms energy: -156.210518 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.219889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.219889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.445225 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.004 local terms energy: -150.678107 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.337 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -569.416445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582671 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.001 local terms energy: -147.466944 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -48.562 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -569.076163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.365502 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.007 local terms energy: -146.932103 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -554.574618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.908536 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -137.685985 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -546.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816503 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.015 local terms energy: -136.537476 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.302 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -612.308560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.747011 (E_RNA) where: Base-Base interactions energy: -442.804 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.163 local terms energy: -169.779950 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -52.347 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -611.683293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.683293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785688 (E_RNA) where: Base-Base interactions energy: -450.850 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.002 local terms energy: -160.933860 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -593.431404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527950 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.330 local terms energy: -156.782112 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.286 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -599.512574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.512574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.671728 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.000 local terms energy: -162.660156 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -588.957409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607857 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -164.035 Base-Backbone interact. energy: 1.098 local terms energy: -157.043017 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -579.474525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.474525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804015 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -160.978 Base-Backbone interact. energy: 1.271 local terms energy: -159.386064 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -47.803 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: 286 Temperature: 1.200000 Total energy: -586.843859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963316 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.957 local terms energy: -158.961386 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -564.264936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408467 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.001 local terms energy: -144.817079 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -557.526041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.526041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.994290 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.148 local terms energy: -143.657187 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.838 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -548.226490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473418 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.258 local terms energy: -128.495737 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -620.330064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.330064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.533981 (E_RNA) where: Base-Base interactions energy: -445.502 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.001 local terms energy: -175.031241 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -598.217624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448259 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.001 local terms energy: -155.345511 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -594.616671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206003 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.041 local terms energy: -163.761537 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -589.230318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557097 (E_RNA) where: Base-Base interactions energy: -426.660 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.003 local terms energy: -162.894316 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.349 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -581.561977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.807006 (E_RNA) where: Base-Base interactions energy: -435.160 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.004 local terms energy: -146.643233 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.759 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -579.600605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975545 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -157.284520 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -564.001215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.001215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.285000 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.003 local terms energy: -142.550299 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.157 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -557.890425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.890425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558527 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.002 local terms energy: -150.667757 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.255 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -560.644350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902177 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -136.071422 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -552.508772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902984 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.001 local terms energy: -148.553862 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -598.699999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.699999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173774 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.156 local terms energy: -158.579915 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.359 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -611.926764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.926764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.932335 (E_RNA) where: Base-Base interactions energy: -439.516 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.002 local terms energy: -172.414310 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -600.368276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.529879 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.239 local terms energy: -159.573376 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -587.372545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624243 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.003 local terms energy: -159.411611 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -47.692 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -583.461791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957519 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.006 local terms energy: -147.512243 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.275 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -579.557139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809581 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.002 local terms energy: -156.619017 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -51.718 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -579.365149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701561 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.589 local terms energy: -156.123015 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -542.015467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.015467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.416482 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.158 local terms energy: -128.380233 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -567.735778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.735778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.866460 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.152 local terms energy: -147.257767 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.198 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -556.353343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455658 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.289 local terms energy: -141.569474 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -47.971 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: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.231323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.231323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.390131 (E_RNA) where: Base-Base interactions energy: -448.384 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.157 local terms energy: -160.134713 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.399707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.755172 (E_RNA) where: Base-Base interactions energy: -440.357 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.000 local terms energy: -164.424939 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -595.186807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346421 (E_RNA) where: Base-Base interactions energy: -443.880 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.006 local terms energy: -151.460468 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -46.379 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: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -601.940411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.940411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257074 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.002 local terms energy: -163.417190 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -581.060864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.060864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143024 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -164.542 Base-Backbone interact. energy: 0.035 local terms energy: -154.268472 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.424 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -582.714869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878672 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.005 local terms energy: -150.493341 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -572.265539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511054 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.001 local terms energy: -147.885604 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.981 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -560.579967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.579967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810325 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.001 local terms energy: -144.335297 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -45.708 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -537.011001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.011001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659918 (E_RNA) where: Base-Base interactions energy: -404.000 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.002 local terms energy: -133.657836 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -46.753 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: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -554.144795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.144795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.849175 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.123 local terms energy: -135.529371 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.602230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.602230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.854149 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.001 local terms energy: -161.232938 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.252 (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: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -604.427614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882270 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.001 local terms energy: -164.289424 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -600.332728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.718181 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.124 local terms energy: -159.014753 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -585.256282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491068 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.002 local terms energy: -144.584063 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -586.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.339789 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.001 local terms energy: -151.778236 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -51.481 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -592.306593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590867 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.004 local terms energy: -154.238230 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -563.641918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.950291 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.001 local terms energy: -146.502315 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.466 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: 290 Temperature: 1.250000 Total energy: -571.160065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449665 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.002 local terms energy: -156.945416 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -565.546378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.546378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871774 (E_RNA) where: Base-Base interactions energy: -412.654 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.017 local terms energy: -153.200771 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -538.296861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.296861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.774326 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.003 local terms energy: -130.554170 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -616.738268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.738268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.756743 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.001 local terms energy: -173.151614 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -50.502 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -613.691419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.691419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.922864 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.005 local terms energy: -170.235887 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -592.892985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.118027 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.002 local terms energy: -160.367856 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.839 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: 291 Temperature: 1.050000 Total energy: -591.118200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216964 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.004 local terms energy: -155.385710 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -587.550415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.189901 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.001 local terms energy: -162.298635 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -568.465037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873763 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.000 local terms energy: -146.910513 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -578.492337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844777 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.002 local terms energy: -153.891126 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.906 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -554.342682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.742467 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.223 local terms energy: -138.514203 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -553.512485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407274 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.332 local terms energy: -147.032168 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -540.459204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.459204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500471 (E_RNA) where: Base-Base interactions energy: -398.927 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.001 local terms energy: -142.572705 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.839539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066936 (E_RNA) where: Base-Base interactions energy: -445.877 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.001 local terms energy: -164.332393 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -604.500525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.500525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742479 (E_RNA) where: Base-Base interactions energy: -444.793 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.004 local terms energy: -159.945659 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -51.218 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -602.038546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205869 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.000 local terms energy: -163.289717 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -589.054750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463471 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.004 local terms energy: -162.196023 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -591.467946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590732 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.009 local terms energy: -155.794522 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -572.517462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.517462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835491 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.002 local terms energy: -152.546536 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -51.114 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -564.824187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.824187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.140594 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.045 local terms energy: -155.834451 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.583 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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -560.404299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.463633 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.001 local terms energy: -141.097082 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -538.106703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.934807 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.498 local terms energy: -133.298959 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -551.026722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323713 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.012 local terms energy: -136.830403 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -48.909 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: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -610.301941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.479154 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -175.382 Base-Backbone interact. energy: -0.045 local terms energy: -162.072201 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -607.705677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768614 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.239 local terms energy: -160.696053 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.046 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -614.985716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.985716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142007 (E_RNA) where: Base-Base interactions energy: -451.286 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.043 local terms energy: -163.813008 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -594.058375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.233276 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.022 local terms energy: -163.985294 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -589.877778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043368 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.042 local terms energy: -149.014436 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -572.218057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.387754 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.014 local terms energy: -153.895501 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.648 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -577.757985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193173 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.003 local terms energy: -148.009946 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -546.925797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.925797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561530 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.124 local terms energy: -134.443313 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -553.512470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713524 (E_RNA) where: Base-Base interactions energy: -406.711 where: short stacking energy: -156.272 Base-Backbone interact. energy: 1.270 local terms energy: -148.271891 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -555.505611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768104 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.001 local terms energy: -145.238382 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -608.650375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251396 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.004 local terms energy: -169.545472 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -52.132 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -597.594976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.594976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719493 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.002 local terms energy: -159.288629 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.308235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449582 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.002 local terms energy: -159.801776 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.192 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: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -592.438538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476421 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.012 local terms energy: -158.631735 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.524 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -572.097598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375940 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.157 local terms energy: -156.189636 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -579.471384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695060 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.036 local terms energy: -154.783499 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -580.536077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737641 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -162.796 Base-Backbone interact. energy: 1.326 local terms energy: -151.533688 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -561.339453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.339453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581466 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.290 local terms energy: -148.794960 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -555.854865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.854865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151408 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.001 local terms energy: -156.258558 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -547.446089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.446089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736667 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.282 local terms energy: -137.960211 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -45.834 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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -613.033438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.033438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.062545 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.005 local terms energy: -170.342067 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -51.171 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -595.332080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.332080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621600 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.017 local terms energy: -161.489237 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -592.744204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109180 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.217 local terms energy: -158.050613 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -48.515 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -594.016879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434873 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.000 local terms energy: -164.542953 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.706 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -572.351022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695523 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.002 local terms energy: -147.761265 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -47.671 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -579.806904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880584 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.003 local terms energy: -152.660549 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -580.981181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233587 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.042 local terms energy: -142.378117 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -49.518 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -573.398709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674730 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.389 local terms energy: -146.404401 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -559.795712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.917605 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.003 local terms energy: -147.649784 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.879 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -553.848713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.848713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011609 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.039 local terms energy: -131.835487 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.950 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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -604.666180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770332 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.012 local terms energy: -165.280024 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.171 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: 296 Temperature: 0.950000 Total energy: -600.549963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.809614 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.001 local terms energy: -165.278456 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -49.891 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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -592.594236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781491 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.017 local terms energy: -160.879337 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.120 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -583.933343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.353532 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.913334 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.864 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -594.128363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274468 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.001 local terms energy: -159.166163 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.240 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -573.380855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689145 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.005 local terms energy: -151.178357 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -562.576129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990471 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.125 local terms energy: -141.651786 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -561.626164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936144 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.006 local terms energy: -141.465593 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -48.473 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -538.898323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.898323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.339402 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.010 local terms energy: -144.640140 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -45.834 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: 296 Temperature: 1.350000 Total energy: -555.834312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281467 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.162 local terms energy: -150.266930 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -607.563208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.563208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693952 (E_RNA) where: Base-Base interactions energy: -441.803 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -165.890209 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -591.688964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761578 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.002 local terms energy: -158.886614 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.712 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -601.124592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.233209 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.002 local terms energy: -159.564183 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.456680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720970 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.075 local terms energy: -156.557278 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.346 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -590.785721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063905 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.001 local terms energy: -156.508300 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -585.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290739 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.006 local terms energy: -160.345005 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.857 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: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -570.430964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.430964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706390 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.001 local terms energy: -149.635961 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -560.192471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215421 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.007 local terms energy: -147.008783 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -553.834892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.834892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.259996 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.017 local terms energy: -134.475322 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -543.790636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.790636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196332 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.243 local terms energy: -125.768799 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -48.356 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -611.365318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.365318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.581562 (E_RNA) where: Base-Base interactions energy: -442.123 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.123 local terms energy: -169.336062 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.400107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525583 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.005 local terms energy: -160.892213 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -593.409747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.409747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734093 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.238 local terms energy: -155.722647 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -583.646796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.646796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957256 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.168 local terms energy: -154.872568 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -588.568114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049161 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.001 local terms energy: -158.547198 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -581.641123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080142 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.001 local terms energy: -150.930204 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -573.913378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.913378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052595 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.031 local terms energy: -148.828119 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -563.126574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.405225 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.002 local terms energy: -146.463615 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -564.841497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.841497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.031877 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.124 local terms energy: -147.363917 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -47.878 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -536.343122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.343122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007703 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.001 local terms energy: -126.778238 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -612.911959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.911959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.308582 (E_RNA) where: Base-Base interactions energy: -444.495 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.000 local terms energy: -168.813374 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -598.924773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060528 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.001 local terms energy: -157.935232 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -603.643432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.643432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033059 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.006 local terms energy: -161.851423 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.808 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: 299 Temperature: 1.050000 Total energy: -591.796702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055831 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.593 local terms energy: -157.836771 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -581.106632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239346 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.001 local terms energy: -150.889345 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -564.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.780357 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.003 local terms energy: -150.150477 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -566.411978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.565451 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.001 local terms energy: -142.994269 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -558.996100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638442 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -164.809 Base-Backbone interact. energy: 0.031 local terms energy: -144.572658 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -555.016284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.016284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691651 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.244 local terms energy: -143.933003 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -551.224669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582276 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.003 local terms energy: -137.980371 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -619.555537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.555537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.687338 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.008 local terms energy: -174.909452 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -52.218 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: 300 Temperature: 0.950000 Total energy: -598.618287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744119 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.001 local terms energy: -157.839551 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.618 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: 300 Temperature: 1.000000 Total energy: -595.390422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062658 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.000 local terms energy: -162.094918 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -589.287328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524071 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.004 local terms energy: -153.388612 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.778 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: 300 Temperature: 1.100000 Total energy: -576.700570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065719 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.011 local terms energy: -152.068951 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.391 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: 300 Temperature: 1.150000 Total energy: -569.468559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.468559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905643 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.000 local terms energy: -154.746443 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -564.343375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486230 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.005 local terms energy: -144.793139 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -558.191674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348016 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.291 local terms energy: -150.493509 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -46.969 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -539.175645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.175645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654990 (E_RNA) where: Base-Base interactions energy: -405.170 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.045 local terms energy: -134.439794 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.366 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -537.837187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.837187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352103 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.003 local terms energy: -131.192060 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -47.191 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -612.277907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.277907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.408689 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.001 local terms energy: -172.442655 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -50.750 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -618.246896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.246896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.497934 (E_RNA) where: Base-Base interactions energy: -446.099 where: short stacking energy: -174.304 Base-Backbone interact. energy: -0.576 local terms energy: -171.823668 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.374 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -596.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894119 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.240 local terms energy: -162.197483 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -598.106263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282888 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.001 local terms energy: -161.833620 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -578.030736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.737082 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.004 local terms energy: -155.809779 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -569.759092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.917472 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.002 local terms energy: -146.037799 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -47.223 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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -575.174953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458090 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.004 local terms energy: -150.579322 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -573.707783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895893 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.005 local terms energy: -147.651811 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -566.430017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.430017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830717 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.002 local terms energy: -144.201644 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -546.196381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683689 (E_RNA) where: Base-Base interactions energy: -405.277 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.972 local terms energy: -140.434571 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -46.705 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -615.298761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.298761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.568815 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.001 local terms energy: -171.044787 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.270 (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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -607.454464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.454464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.725895 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -166.357051 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.018316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.018316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.162958 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.002 local terms energy: -156.467156 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.647054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135263 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.000 local terms energy: -153.112038 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -582.985981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.117790 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.008 local terms energy: -160.912139 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.062 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -577.600787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.600787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261512 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.042 local terms energy: -153.795284 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.723 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -574.324712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.324712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.909711 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.001 local terms energy: -147.168355 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -568.067582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.067582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187462 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.041 local terms energy: -149.755453 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.831 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -543.669939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.669939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.265810 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.003 local terms energy: -146.374075 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -536.893123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.893123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457018 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.002 local terms energy: -134.857800 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -614.862779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.862779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.107738 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.000 local terms energy: -169.554502 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -603.083621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.083621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460211 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.005 local terms energy: -159.276855 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -599.777880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201844 (E_RNA) where: Base-Base interactions energy: -434.923 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.018 local terms energy: -165.260933 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -52.315 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -588.241374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357536 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.172 local terms energy: -149.769382 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -48.348 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: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -587.264398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.541016 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -153.798433 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -572.767157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.420821 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.003 local terms energy: -155.436210 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -50.620 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -568.128872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.950109 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.010 local terms energy: -148.960397 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.006 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -558.341313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879222 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.026 local terms energy: -141.610854 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -559.136429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395028 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.212 local terms energy: -145.049704 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -50.050 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -549.818689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027756 (E_RNA) where: Base-Base interactions energy: -407.412 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.020 local terms energy: -142.596260 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -607.581101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.581101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.740302 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.003 local terms energy: -170.241717 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -608.980357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.980357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.123781 (E_RNA) where: Base-Base interactions energy: -445.836 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.001 local terms energy: -163.287381 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -593.983891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226367 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.005 local terms energy: -158.543797 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.800 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -585.285776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703643 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.001 local terms energy: -155.048258 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -584.352680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.352680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901734 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.574 local terms energy: -155.370290 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.809 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -588.309662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.002903 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.125 local terms energy: -160.920618 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -574.313173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577698 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.007 local terms energy: -147.990395 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -548.374010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.374010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845811 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.002 local terms energy: -135.940819 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -561.754965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990861 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.129 local terms energy: -137.925656 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -562.564587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.564587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868818 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.280 local terms energy: -143.571400 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -615.940279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.940279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.987522 (E_RNA) where: Base-Base interactions energy: -455.002 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.002 local terms energy: -160.982843 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.873 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -601.252092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.252092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615058 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.649231 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.781 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -592.792862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.792862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038166 (E_RNA) where: Base-Base interactions energy: -435.668 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.004 local terms energy: -157.366735 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -596.077515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551493 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.042 local terms energy: -162.948706 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -585.478805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.478805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938841 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.321 local terms energy: -153.529893 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -576.609202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.609202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682004 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.004 local terms energy: -157.507072 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -583.755416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039088 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.590 local terms energy: -159.142428 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -558.133066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546565 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.001 local terms energy: -142.947685 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.452 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: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -554.336113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740051 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.005 local terms energy: -151.711801 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -554.468765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.468765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960875 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.002 local terms energy: -138.225159 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -611.110503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258195 (E_RNA) where: Base-Base interactions energy: -441.442 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.587 local terms energy: -169.229565 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -605.878613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.878613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900666 (E_RNA) where: Base-Base interactions energy: -446.274 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.006 local terms energy: -159.620490 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -599.415074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536415 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.000 local terms energy: -165.234379 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -597.573441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.583777 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.001 local terms energy: -163.320394 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.123 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -582.682977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831310 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.042 local terms energy: -154.102593 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -51.143 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -565.918570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.203565 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.021 local terms energy: -149.161632 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.936 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -567.784367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.784367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182306 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -162.986 Base-Backbone interact. energy: 0.394 local terms energy: -137.387165 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -563.123442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.526476 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.004 local terms energy: -149.806393 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -548.965822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.965822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.433882 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.009 local terms energy: -147.910947 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.262 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -539.997239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.233406 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.006 local terms energy: -131.068395 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -48.428 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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -614.978019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.978019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.155426 (E_RNA) where: Base-Base interactions energy: -449.375 where: short stacking energy: -176.146 Base-Backbone interact. energy: -0.002 local terms energy: -165.778219 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -51.632 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: 307 Temperature: 0.950000 Total energy: -609.548938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.548938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.708076 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.042 local terms energy: -162.141193 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.064 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: 307 Temperature: 1.000000 Total energy: -599.573459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901114 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.319 local terms energy: -161.614709 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -588.838498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185130 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.004 local terms energy: -149.781879 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -587.429361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519673 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.576 local terms energy: -153.955165 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.664 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -583.547631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858607 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.001 local terms energy: -159.125675 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -568.470888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696867 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -147.429305 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -587.399144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828960 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.002 local terms energy: -161.445378 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -539.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.332081 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.002 local terms energy: -136.328154 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -543.659944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.659944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.584212 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.531 local terms energy: -141.105076 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -611.578433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.578433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846055 (E_RNA) where: Base-Base interactions energy: -443.995 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.001 local terms energy: -167.849629 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -606.336863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393665 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.000 local terms energy: -165.557858 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -52.237 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -599.126040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.336453 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.454 local terms energy: -156.139300 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -51.816 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -590.204844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386873 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -166.834 Base-Backbone interact. energy: 1.267 local terms energy: -154.562094 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.406 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -593.346462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.779382 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.001 local terms energy: -158.514933 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.221 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -580.379149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695302 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.002 local terms energy: -156.972092 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -572.080460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.080460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460667 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.290 local terms energy: -147.668502 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -565.067676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203990 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.009 local terms energy: -139.842836 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -551.460355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.460355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981477 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.007 local terms energy: -140.874375 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -50.522 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -539.110994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.110994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523262 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.003 local terms energy: -127.390842 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -612.061966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.061966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.211086 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.122 local terms energy: -165.997524 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.410873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.410873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536269 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.003 local terms energy: -161.666659 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -603.172146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290056 (E_RNA) where: Base-Base interactions energy: -442.577 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.000 local terms energy: -160.713008 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -591.884752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108641 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.002 local terms energy: -166.057671 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -586.819696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092479 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.123 local terms energy: -164.738695 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -52.202 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: 309 Temperature: 1.150000 Total energy: -575.706989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.706989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853069 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.005 local terms energy: -153.708274 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -578.584598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845544 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.124 local terms energy: -142.515924 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -48.329 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -563.988099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135172 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.001 local terms energy: -151.093352 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -48.876 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: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -554.465851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727997 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.007 local terms energy: -139.839386 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -553.554256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144745 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.123 local terms energy: -140.521577 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -615.827920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.827920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.198266 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.000 local terms energy: -170.283119 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -601.974015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.974015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302613 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -166.439769 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.987 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -600.648238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147620 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.001 local terms energy: -159.382122 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.297 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -592.044420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.044420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402690 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.130 local terms energy: -153.510544 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.675906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883631 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.685 local terms energy: -152.319892 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -587.834336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.834336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066614 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.001 local terms energy: -154.978919 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -573.111738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.249316 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.001 local terms energy: -153.268274 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -571.151903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371949 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.010 local terms energy: -148.569439 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.150 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: 310 Temperature: 1.300000 Total energy: -558.533681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.533681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915979 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.006 local terms energy: -143.396014 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.879 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -529.591870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.591870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.844136 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.032 local terms energy: -109.067894 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -612.715019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.715019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.068571 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.003 local terms energy: -168.229302 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -602.928246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.010685 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.005 local terms energy: -161.045810 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -595.230922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464347 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.008 local terms energy: -154.667209 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.943 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: 311 Temperature: 1.050000 Total energy: -600.415166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.415166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479531 (E_RNA) where: Base-Base interactions energy: -443.286 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.001 local terms energy: -157.192067 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -51.287 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: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -576.568277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.690568 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.006 local terms energy: -153.472916 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -571.279068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.736147 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.042 local terms energy: -151.740733 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -576.675914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899044 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.025 local terms energy: -160.597286 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -570.619226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894035 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.239 local terms energy: -144.852284 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -52.030 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: 311 Temperature: 1.300000 Total energy: -565.071373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387495 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.007 local terms energy: -150.868158 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -532.271646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.484480 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.049 local terms energy: -129.811627 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -613.278356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.278356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.409635 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.003 local terms energy: -173.831430 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -52.619 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -609.575672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.575672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.067129 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -163.005 Base-Backbone interact. energy: 0.342 local terms energy: -171.720654 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.054 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -593.859848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.859848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583629 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.007 local terms energy: -161.785931 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -51.729 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: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -588.327395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545590 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.001 local terms energy: -157.405142 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.592396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.592396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937057 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.008 local terms energy: -149.862779 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -573.422362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848839 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.001 local terms energy: -146.069542 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -46.613 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: 312 Temperature: 1.200000 Total energy: -574.240501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583334 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.217 local terms energy: -152.763865 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -573.198484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.198484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281453 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.139 local terms energy: -150.284470 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -553.627380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024541 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.001 local terms energy: -138.522394 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -49.471 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -546.379591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.305818 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.326 local terms energy: -142.662972 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -611.369127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.369127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669340 (E_RNA) where: Base-Base interactions energy: -442.347 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.006 local terms energy: -169.315553 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -598.594636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705864 (E_RNA) where: Base-Base interactions energy: -439.685 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.004 local terms energy: -159.017302 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.716 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.792885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914196 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.589 local terms energy: -159.010502 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.121 (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: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -591.471139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591926 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.001 local terms energy: -151.850562 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.302 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -575.369055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098802 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.001 local terms energy: -148.320108 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -571.961619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.098804 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.408 local terms energy: -149.948693 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -574.101514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316253 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.173 local terms energy: -153.244821 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -50.382 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: 313 Temperature: 1.250000 Total energy: -568.829339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398610 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.239 local terms energy: -153.848872 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -552.269736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.444558 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.075 local terms energy: -141.533881 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -546.925997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.925997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198979 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.003 local terms energy: -144.457020 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -607.431192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.431192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507321 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.003 local terms energy: -168.740887 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.097163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.097163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.453582 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.002 local terms energy: -171.310271 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.853 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: 314 Temperature: 1.000000 Total energy: -584.607753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748862 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.002 local terms energy: -153.004652 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -50.275 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -594.297376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.444672 (E_RNA) where: Base-Base interactions energy: -439.373 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.292 local terms energy: -154.780203 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -573.046245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267680 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.018 local terms energy: -151.662837 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -570.195934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363644 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -161.059 Base-Backbone interact. energy: 0.092 local terms energy: -148.298835 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.168 (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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -571.410216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480191 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -154.384 Base-Backbone interact. energy: -0.003 local terms energy: -155.815170 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -573.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814610 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.004 local terms energy: -148.086020 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -561.085795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.085795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606017 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.002 local terms energy: -147.160702 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -559.706498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.082985 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.002 local terms energy: -133.253541 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -49.637 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -606.434924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.434924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693815 (E_RNA) where: Base-Base interactions energy: -451.897 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.002 local terms energy: -154.795613 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.210 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.316456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543640 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -167.311286 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -51.931 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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -593.875821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.875821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129653 (E_RNA) where: Base-Base interactions energy: -435.271 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.001 local terms energy: -158.857718 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -591.454956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.454956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846412 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.003 local terms energy: -170.220547 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -570.415234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590798 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.011 local terms energy: -148.237397 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -46.535 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -569.247787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.247787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.550174 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.243 local terms energy: -148.344370 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -568.299270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393791 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.034 local terms energy: -146.013961 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -576.796538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927292 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.008 local terms energy: -148.517475 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.039 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -555.571363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.571363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.279537 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.122 local terms energy: -146.176394 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -547.785789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.486746 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.037 local terms energy: -134.746898 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -620.705834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.705834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.994356 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.001 local terms energy: -171.844246 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -51.820 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: 316 Temperature: 0.950000 Total energy: -599.662020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.662020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890534 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.004 local terms energy: -161.578052 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.222 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -593.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418107 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.007 local terms energy: -164.532819 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -586.750933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.750933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916405 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.002 local terms energy: -155.234144 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.395 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -576.564162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.972734 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.023 local terms energy: -153.498138 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.857920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.857920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083358 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.217 local terms energy: -143.486943 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -566.715516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233537 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.009 local terms energy: -148.315781 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -568.262925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.262925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.400105 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.212 local terms energy: -143.799062 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.314 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -538.924615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.924615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.527742 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.004 local terms energy: -141.902448 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -551.248451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160540 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.013 local terms energy: -149.912526 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -615.083255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.083255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.940010 (E_RNA) where: Base-Base interactions energy: -447.601 where: short stacking energy: -178.702 Base-Backbone interact. energy: -0.001 local terms energy: -168.337404 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -603.060716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516670 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.000 local terms energy: -159.727841 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -602.664684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.664684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836308 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.001 local terms energy: -167.421310 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -588.135865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258404 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -167.344 Base-Backbone interact. energy: 1.572 local terms energy: -154.742445 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -47.495 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: 317 Temperature: 1.100000 Total energy: -579.849560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087027 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.220102 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -574.612828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058947 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -159.366090 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -559.596191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993264 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.024 local terms energy: -138.311238 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -560.575135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.954475 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.002 local terms energy: -138.689465 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -548.888507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981759 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.001 local terms energy: -136.333574 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -48.066 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -554.819840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490667 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.613 local terms energy: -151.878770 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.570 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -611.936512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.936512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104973 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.000 local terms energy: -174.220876 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.811166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222509 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.000 local terms energy: -164.558972 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.170500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245185 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.282 local terms energy: -158.440653 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -49.066 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: 318 Temperature: 1.050000 Total energy: -591.068372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349370 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -158.613096 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.664 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -579.385609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.385609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751823 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.007 local terms energy: -145.008376 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -573.838830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.139444 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.004 local terms energy: -147.329229 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -46.409 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -569.922891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.600650 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.001 local terms energy: -153.605502 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -553.125657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457521 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.788 local terms energy: -137.195327 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -570.783774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.053036 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.000 local terms energy: -150.057262 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.953 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -541.341979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.341979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.060670 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.000 local terms energy: -144.305840 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -611.373738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.373738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548455 (E_RNA) where: Base-Base interactions energy: -444.258 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.006 local terms energy: -167.284195 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.458 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -609.639628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.639628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119165 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -172.742 Base-Backbone interact. energy: -0.004 local terms energy: -169.693430 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -585.543892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.019707 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.001 local terms energy: -155.157862 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -47.966 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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -590.509909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822854 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.063 local terms energy: -158.285119 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.579 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -589.123495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444433 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.018 local terms energy: -160.140510 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -579.637313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859670 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.001 local terms energy: -153.683214 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -51.013 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: 319 Temperature: 1.200000 Total energy: -567.929640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984981 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.003 local terms energy: -145.529489 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -560.609559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778575 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.046 local terms energy: -137.174594 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -46.835 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: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -557.942779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160679 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.017 local terms energy: -149.417642 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -548.097339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.097339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412419 (E_RNA) where: Base-Base interactions energy: -423.466 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.131 local terms energy: -124.815270 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -44.717 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: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -606.891729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.985906 (E_RNA) where: Base-Base interactions energy: -444.512 where: short stacking energy: -175.000 Base-Backbone interact. energy: -0.037 local terms energy: -162.531071 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -608.217096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.217096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.468361 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.041 local terms energy: -170.652839 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -601.022404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387056 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.000 local terms energy: -159.327558 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -52.290 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -584.881363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994690 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.012 local terms energy: -154.049435 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.679 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -586.409011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842488 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.044 local terms energy: -148.991797 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -571.678586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970780 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.013 local terms energy: -143.772567 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -48.748 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: 320 Temperature: 1.200000 Total energy: -574.220343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366273 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.239 local terms energy: -153.572405 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.013 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: 320 Temperature: 1.250000 Total energy: -565.840835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.007386 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.001 local terms energy: -148.490131 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -558.287599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.287599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875650 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.123 local terms energy: -132.198058 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -544.883022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294930 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.002 local terms energy: -139.057770 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.572650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.572650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.730003 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.002 local terms energy: -166.220457 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.641 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -600.387733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.387733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700989 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.459950 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.502 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: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -602.959617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.186735 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.280 local terms energy: -157.973333 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.688 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -580.351789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456256 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.002 local terms energy: -153.227414 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -580.262667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.262667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541914 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.003 local terms energy: -156.753045 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -573.002489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.489550 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.004 local terms energy: -145.902908 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -564.774968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.288188 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.002 local terms energy: -146.513261 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -45.749 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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -570.860599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377381 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.128 local terms energy: -156.067569 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -50.232 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -557.077380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.559863 (E_RNA) where: Base-Base interactions energy: -404.620 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.002 local terms energy: -154.001186 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -543.603225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790423 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.011 local terms energy: -152.312869 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -46.508 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -612.953187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.953187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.110121 (E_RNA) where: Base-Base interactions energy: -441.846 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.004 local terms energy: -171.260167 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -48.144 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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -610.329920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.329920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.410826 (E_RNA) where: Base-Base interactions energy: -448.136 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.041 local terms energy: -162.233650 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -51.561 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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.608155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.760299 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.001 local terms energy: -163.564717 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.440 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: 322 Temperature: 1.050000 Total energy: -584.408709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.408709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599809 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.122 local terms energy: -156.190408 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -580.898413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.165290 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.002 local terms energy: -154.441880 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -578.006099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.006099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274971 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.006 local terms energy: -145.575696 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -573.344155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477839 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.242 local terms energy: -153.522941 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -563.228775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555696 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.003 local terms energy: -156.911432 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -562.090232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.090232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.209929 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.010 local terms energy: -141.373738 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -560.744036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.744036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718729 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.005 local terms energy: -148.834549 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -605.951686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.072480 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.001 local terms energy: -160.934855 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -49.556 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -607.032415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.032415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.341235 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.003 local terms energy: -162.061787 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -585.826405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012103 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.005 local terms energy: -147.800829 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -48.964 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: 323 Temperature: 1.050000 Total energy: -592.041136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347421 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.122 local terms energy: -159.587298 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.093 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -581.251049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.467820 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.043 local terms energy: -155.204025 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -579.475222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870604 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.014 local terms energy: -151.773208 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -559.322462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399609 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.002 local terms energy: -145.766176 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -46.958 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -564.645533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299822 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -164.485 Base-Backbone interact. energy: 1.120 local terms energy: -136.969967 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -549.945860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117105 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.012 local terms energy: -136.303530 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.800 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: 323 Temperature: 1.350000 Total energy: -553.437974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.848112 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.134 local terms energy: -136.215381 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -47.855 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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -610.278661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.278661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.413398 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -167.028987 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -52.698 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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -607.216453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.216453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429646 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -161.560857 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.293612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.477996 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.290 local terms energy: -149.635219 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -588.683184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.683184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993167 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.012 local terms energy: -152.868897 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -582.691817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.691817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123448 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.858 local terms energy: -149.248293 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.451806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.451806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817165 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.001 local terms energy: -149.663074 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -569.832657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302017 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.211 local terms energy: -147.497230 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.111 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -563.420558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.755078 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.001 local terms energy: -147.996989 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.686 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: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -563.592351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.711324 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.044 local terms energy: -145.415893 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -545.041264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764100 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.003 local terms energy: -137.486575 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.516 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: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -612.052388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.052388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199517 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.008 local terms energy: -170.435754 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.355469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619248 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.000 local terms energy: -163.487309 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -599.031205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220965 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.041 local terms energy: -163.580961 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -588.600425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682934 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.001 local terms energy: -163.500436 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -579.596463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010945 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.167 local terms energy: -154.508877 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.514576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747139 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.014 local terms energy: -153.992916 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -571.706331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.172571 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.000 local terms energy: -157.039947 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -580.114049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.114049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265626 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.001 local terms energy: -146.617354 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -559.456118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.972416 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.001 local terms energy: -145.276261 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.857 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -546.799827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.279909 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.045 local terms energy: -143.455069 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -48.705 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -616.416108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.416108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.672181 (E_RNA) where: Base-Base interactions energy: -449.682 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.000 local terms energy: -166.989602 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -596.983384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.983384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.046920 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.002 local terms energy: -156.754876 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -605.527935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831307 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -164.860838 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -585.606896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885140 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -150.280783 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -590.943540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207724 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.002 local terms energy: -160.825202 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.995280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530373 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.011 local terms energy: -146.294354 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -583.515393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000605 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.000 local terms energy: -153.243837 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -570.557981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008363 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.013 local terms energy: -152.071242 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -51.483 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: 326 Temperature: 1.300000 Total energy: -554.693635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.693635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389561 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.123 local terms energy: -139.882497 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -550.077171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.077171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.380370 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.048 local terms energy: -154.841240 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -604.676564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.676564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905675 (E_RNA) where: Base-Base interactions energy: -444.836 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.002 local terms energy: -160.068009 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -604.637030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.637030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911224 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.004 local terms energy: -161.022020 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -607.322600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.458574 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.002 local terms energy: -167.396774 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -586.785063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.785063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038521 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.001 local terms energy: -159.461646 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -573.931389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105241 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.001 local terms energy: -150.030634 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.888 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: 327 Temperature: 1.150000 Total energy: -579.177158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.449369 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.026 local terms energy: -153.583769 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.803 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: 327 Temperature: 1.200000 Total energy: -571.828746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249676 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.002 local terms energy: -151.419552 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -46.292 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: 327 Temperature: 1.250000 Total energy: -550.805630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.805630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.353532 (E_RNA) where: Base-Base interactions energy: -412.948 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.031 local terms energy: -138.374018 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -49.495 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -547.026080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.026080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485455 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -134.030604 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -551.388608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185930 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.045 local terms energy: -141.030982 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.719757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.005368 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.015 local terms energy: -168.684180 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.452 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -600.420402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.609639 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.007 local terms energy: -163.935280 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -587.806535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.806535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962847 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.001 local terms energy: -155.107292 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -594.523036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832135 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.000 local terms energy: -161.109978 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -580.340504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.340504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491005 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.591 local terms energy: -154.241484 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.608 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: 328 Temperature: 1.150000 Total energy: -577.759270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869797 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.165 local terms energy: -157.669573 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -580.391958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754513 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.003 local terms energy: -151.156740 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.550 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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -563.338429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562563 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.047 local terms energy: -139.650570 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -47.528 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: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -561.164174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.164174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199829 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.002 local terms energy: -147.786429 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.288 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -552.631569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.839837 (E_RNA) where: Base-Base interactions energy: -417.992 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.377 local terms energy: -134.470501 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -608.125926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.125926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.276515 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.002 local terms energy: -162.907239 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -606.393219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.393219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544886 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.001 local terms energy: -167.819381 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -589.085221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239726 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.002 local terms energy: -153.077583 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -593.114497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588038 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.001 local terms energy: -154.884438 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -567.971225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.971225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246587 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.001 local terms energy: -149.554934 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -576.611949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.161706 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.000 local terms energy: -152.705340 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -51.085 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -580.350971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.350971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.136117 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.281 local terms energy: -148.815956 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -557.147975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056397 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.000 local terms energy: -146.865939 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -552.866618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.866618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925313 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -159.903 Base-Backbone interact. energy: 1.073 local terms energy: -138.372770 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.430 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -545.748066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941632 (E_RNA) where: Base-Base interactions energy: -402.523 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.007 local terms energy: -143.473176 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.991034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.991034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349843 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.000 local terms energy: -174.313206 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -604.203041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224044 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.017 local terms energy: -156.899698 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -600.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612365 (E_RNA) where: Base-Base interactions energy: -442.249 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.042 local terms energy: -158.321181 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.895 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: 330 Temperature: 1.050000 Total energy: -599.674628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.949868 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.126 local terms energy: -159.797466 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -582.823330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.823330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301785 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.003 local terms energy: -148.993207 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -49.298 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -578.690280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948367 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.001 local terms energy: -153.550800 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -52.113 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -560.070885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554859 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.003 local terms energy: -135.514187 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.765 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -577.733805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.059592 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.004 local terms energy: -145.429620 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -550.455978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861102 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.300 local terms energy: -139.368420 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.071 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -545.056134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.332937 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.018 local terms energy: -139.634362 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -608.626717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.626717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.721358 (E_RNA) where: Base-Base interactions energy: -443.391 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.001 local terms energy: -165.883809 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -597.337072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474081 (E_RNA) where: Base-Base interactions energy: -438.082 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.004 local terms energy: -159.388490 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -600.280847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361811 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.270208 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -581.223617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.223617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340196 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.002 local terms energy: -148.487188 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.331 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -591.454716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.454716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.820571 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.000 local terms energy: -163.648607 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -578.750198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.750198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348612 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.001 local terms energy: -152.129812 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -561.770563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.770563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262072 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -143.535873 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -47.606 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -571.479315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784652 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.000 local terms energy: -142.776413 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -551.403518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962127 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.001 local terms energy: -140.595935 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -547.357298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900355 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.008 local terms energy: -138.617714 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -46.154 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: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.120316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.314221 (E_RNA) where: Base-Base interactions energy: -444.705 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.001 local terms energy: -162.608588 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.703923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855983 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.002 local terms energy: -157.496725 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -586.693658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860128 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.003 local terms energy: -148.773365 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -583.010234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076920 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -149.114626 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.460 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -585.568573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004607 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.003 local terms energy: -154.336668 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -578.803274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.803274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.846009 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.457849 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -559.770253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253224 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.002 local terms energy: -144.186970 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -559.593910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721121 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.001 local terms energy: -133.302692 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -49.290 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -542.543618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.543618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.968035 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.006 local terms energy: -129.915639 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -541.509686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.409930 (E_RNA) where: Base-Base interactions energy: -394.692 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.003 local terms energy: -147.715180 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -606.286494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.286494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497221 (E_RNA) where: Base-Base interactions energy: -450.936 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.560257 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.346699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.346699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.491647 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.001 local terms energy: -165.938552 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -599.125145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.125145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.587812 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.002 local terms energy: -157.398465 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.528 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: 333 Temperature: 1.050000 Total energy: -599.319483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504715 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.005 local terms energy: -160.741673 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -582.962981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.962981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205821 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.157 local terms energy: -160.174675 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.828 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -593.094567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559255 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.003 local terms energy: -165.707994 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -573.086648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.086648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225147 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.575 local terms energy: -159.053205 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -558.021692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.021692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432090 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.001 local terms energy: -144.962503 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -561.126003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.344782 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.001 local terms energy: -147.138661 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -550.622428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.954384 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.175 local terms energy: -141.078734 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -48.477 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -606.624395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.624395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.180372 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.002 local terms energy: -169.104717 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.619087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.619087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.781302 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.004 local terms energy: -158.433990 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -594.746003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986036 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.156 local terms energy: -151.667611 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.871 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: 334 Temperature: 1.050000 Total energy: -592.075707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129672 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.012 local terms energy: -164.506072 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.841 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -585.132611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463312 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.000 local terms energy: -150.025387 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.274 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -587.663974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.877792 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -158.854269 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.541 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -564.504904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631540 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.006 local terms energy: -153.484954 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -564.384386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744771 (E_RNA) where: Base-Base interactions energy: -426.169 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.001 local terms energy: -138.574742 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -45.805 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: 334 Temperature: 1.300000 Total energy: -551.879082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147507 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.011 local terms energy: -137.256485 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -546.869960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.869960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011986 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.123 local terms energy: -138.468104 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.225660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.225660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.403033 (E_RNA) where: Base-Base interactions energy: -450.873 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.010 local terms energy: -162.519627 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -605.018696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.018696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.182243 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.000 local terms energy: -161.285275 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.517 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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -604.358981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.358981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.519754 (E_RNA) where: Base-Base interactions energy: -442.383 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.001 local terms energy: -162.136246 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -49.161 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -591.644222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074302 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.013 local terms energy: -162.171126 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.296 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: 335 Temperature: 1.100000 Total energy: -581.099109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436894 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.238 local terms energy: -154.228132 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -588.862764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.862764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222318 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.000 local terms energy: -158.168440 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -565.536055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.536055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.394651 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.588 local terms energy: -149.613576 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -568.545332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862301 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.001 local terms energy: -147.136899 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.070 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -559.848179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189929 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.006 local terms energy: -149.547680 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -540.466979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.466979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.003890 (E_RNA) where: Base-Base interactions energy: -405.341 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.284 local terms energy: -135.378989 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -612.089727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.089727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.177089 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.003 local terms energy: -162.678246 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -612.551681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.551681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796181 (E_RNA) where: Base-Base interactions energy: -450.114 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.002 local terms energy: -162.680090 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.093 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: 336 Temperature: 1.000000 Total energy: -593.499340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733937 (E_RNA) where: Base-Base interactions energy: -429.209 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.003 local terms energy: -164.522035 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -580.351878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603307 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.004 local terms energy: -153.812614 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -591.743942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.050060 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -163.682 Base-Backbone interact. energy: 0.066 local terms energy: -164.813930 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -578.058471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.179476 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -154.617514 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -567.670743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.670743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988297 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.008 local terms energy: -155.369255 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -567.520690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014080 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.745 local terms energy: -158.231668 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -561.450966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.997260 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.009 local terms energy: -141.991297 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -545.869516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.869516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488202 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.001 local terms energy: -149.881133 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.721 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -606.236217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.236217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460901 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.002 local terms energy: -164.643239 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -604.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350380 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.004 local terms energy: -159.188563 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.915 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -592.809512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034427 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.002 local terms energy: -163.247258 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.312 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -590.466271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633890 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.001 local terms energy: -156.165596 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.917 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.396618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.670127 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.000 local terms energy: -154.484685 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -578.839912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.028072 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.002 local terms energy: -159.952181 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -564.037256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251814 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.004 local terms energy: -139.226288 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -570.495726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.932372 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.002 local terms energy: -145.747064 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -543.614415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.614415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319135 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.143 local terms energy: -143.971882 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -545.237108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677637 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.241 local terms energy: -137.406242 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -610.022347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.022347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345981 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.000 local terms energy: -163.152305 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -607.751636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.927269 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.007 local terms energy: -163.724239 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -52.571 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -595.813222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021418 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.000 local terms energy: -162.197044 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.540 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -579.772115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989843 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.002 local terms energy: -153.306594 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -590.846444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088208 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.003 local terms energy: -156.521309 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -579.177226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.644391 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.156 local terms energy: -148.685787 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -573.030785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128642 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -163.950 Base-Backbone interact. energy: 0.874 local terms energy: -147.442286 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.135 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -571.846046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000689 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.007 local terms energy: -145.538123 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.638 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -554.042651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058162 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.001 local terms energy: -132.828468 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -550.993777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.719958 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -162.401 Base-Backbone interact. energy: 0.708 local terms energy: -142.421874 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.539 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -609.021522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.021522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310456 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.001 local terms energy: -162.885570 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -602.418806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.418806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.566112 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.005 local terms energy: -161.353501 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -48.636 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: 339 Temperature: 1.000000 Total energy: -592.556419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929324 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.002 local terms energy: -152.421029 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.018 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -587.371479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460240 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.242 local terms energy: -161.816673 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -582.793806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881811 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.004 local terms energy: -156.184070 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -47.651 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: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -568.644810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815925 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.004 local terms energy: -151.981690 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.732 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -564.764690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.507268 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.002 local terms energy: -150.385113 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -568.573004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810821 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.001 local terms energy: -144.324252 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.836 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: 339 Temperature: 1.300000 Total energy: -554.300689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.300689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542467 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.001 local terms energy: -143.169320 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -546.773539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577312 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.161 local terms energy: -125.674891 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -610.120267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.120267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.321457 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.165 local terms energy: -167.751535 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.474 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -610.849016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.849016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.222919 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.000 local terms energy: -170.759376 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -595.665950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835384 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.442 local terms energy: -156.491566 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.394025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471025 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.000 local terms energy: -157.056514 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.863 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -592.521529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691186 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.001 local terms energy: -163.506428 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.599 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: 340 Temperature: 1.150000 Total energy: -570.025548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266836 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.002 local terms energy: -147.496069 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -574.272870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.272870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739099 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.041 local terms energy: -147.042689 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -551.798122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.798122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.450524 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.010 local terms energy: -136.281447 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -552.777059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.777059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.094115 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.001 local terms energy: -140.923635 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -536.775634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.775634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400837 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.124 local terms energy: -129.163061 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -613.732857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.946714 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.003 local terms energy: -175.681603 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -611.659463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.659463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.993118 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -171.324301 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -592.654149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.927801 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -174.652 Base-Backbone interact. energy: 0.094 local terms energy: -157.280158 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.159 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.405205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.405205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320977 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.001 local terms energy: -154.157140 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -587.813995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392219 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.001 local terms energy: -161.574922 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -576.750806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168794 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.021 local terms energy: -141.994997 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -51.663 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -566.831721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972492 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.002 local terms energy: -151.227907 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -559.599663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.599663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837893 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.289 local terms energy: -139.558271 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -46.560 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: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -534.619099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279256 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.290 local terms energy: -133.978042 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -526.545761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.545761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.702652 (E_RNA) where: Base-Base interactions energy: -399.710 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.044 local terms energy: -130.487987 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -615.595969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.595969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.848500 (E_RNA) where: Base-Base interactions energy: -446.491 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.007 local terms energy: -169.350596 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -52.414 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -607.759412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.759412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826619 (E_RNA) where: Base-Base interactions energy: -448.355 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.000 local terms energy: -159.471711 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -583.987413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042950 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.007 local terms energy: -147.724052 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.330 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -578.009279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.231466 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.001 local terms energy: -147.600826 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -48.552 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -590.449697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.449697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728197 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.000 local terms energy: -162.721576 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -577.084871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344352 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.002 local terms energy: -151.138176 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -575.949546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.949546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070089 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.001 local terms energy: -150.512264 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -559.756725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.287513 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.158 local terms energy: -146.939312 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -551.103148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.103148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975282 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.263 local terms energy: -147.700909 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -527.327205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.327205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732397 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.148 local terms energy: -114.112717 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -616.737342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.737342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.823491 (E_RNA) where: Base-Base interactions energy: -445.537 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.020 local terms energy: -171.266808 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -603.499251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692163 (E_RNA) where: Base-Base interactions energy: -449.311 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.001 local terms energy: -154.379742 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -589.228583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729804 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -161.346246 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -589.367283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630445 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.001 local terms energy: -153.626062 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -577.293847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542948 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.001 local terms energy: -142.468313 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -583.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316950 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.003 local terms energy: -157.526249 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.626 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -566.943007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513396 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.576 local terms energy: -144.916371 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -553.170985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.578321 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.002 local terms energy: -126.822977 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -566.598128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.875412 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.001 local terms energy: -147.491705 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.231 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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -525.439552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.439552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953816 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.002 local terms energy: -137.267001 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.878 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.849113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.849113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.988292 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.000 local terms energy: -167.268284 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -603.535878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.535878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.725711 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.047 local terms energy: -166.085374 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -592.072277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298469 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.001 local terms energy: -157.699320 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -582.414930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745537 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.004 local terms energy: -152.812013 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -588.539322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.539322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746846 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.165 local terms energy: -155.354868 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -576.028246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540722 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.297 local terms energy: -151.717992 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -563.410649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.410649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.859361 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.019 local terms energy: -142.667323 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -561.118082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229968 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.001 local terms energy: -138.343976 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.864 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -530.340157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.340157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.505488 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.005 local terms energy: -144.572968 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -545.102539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408583 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.017 local terms energy: -142.235223 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.672 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: 345 Temperature: 0.900000 Total energy: -610.962969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.124603 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.000 local terms energy: -166.867288 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -52.005 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: 345 Temperature: 0.950000 Total energy: -604.955241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.955241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.273147 (E_RNA) where: Base-Base interactions energy: -441.089 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.122 local terms energy: -164.062159 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -588.221517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793462 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.007 local terms energy: -158.191396 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -600.975182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193270 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.001 local terms energy: -161.095372 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -583.412568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581064 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.001 local terms energy: -159.264434 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -565.710620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.710620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905123 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.924 local terms energy: -148.291506 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -573.000956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567911 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.001 local terms energy: -151.832767 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -568.902130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.378903 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.006 local terms energy: -144.924552 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -554.703664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132019 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.001 local terms energy: -144.027807 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -48.543 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -547.333332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.333332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729110 (E_RNA) where: Base-Base interactions energy: -409.218 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.237 local terms energy: -138.273738 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -52.798 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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -618.259549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.259549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.546720 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -174.883 Base-Backbone interact. energy: 0.990 local terms energy: -171.530893 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -610.460153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.531024 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.001 local terms energy: -164.755158 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -600.573551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703592 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.189994 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -586.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.400425 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.008 local terms energy: -158.388887 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -45.758 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.781298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906868 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.000 local terms energy: -151.779534 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -580.147817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.470413 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.003 local terms energy: -151.592266 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.521 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -581.149630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511952 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.000 local terms energy: -154.998281 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -564.674467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978116 (E_RNA) where: Base-Base interactions energy: -422.777 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.169 local terms energy: -144.514685 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -557.230952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.371553 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.006 local terms energy: -146.884680 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.151 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -549.737622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.737622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.366264 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.001 local terms energy: -141.792931 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -614.583202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.583202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.661006 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.280 local terms energy: -169.293720 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.885 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -605.981020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.981020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.267732 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.000 local terms energy: -173.231433 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -51.632 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -597.836441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452853 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.004 local terms energy: -167.774971 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.733 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -585.471037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814688 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.001 local terms energy: -158.201458 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -588.559533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.840409 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.003 local terms energy: -153.332793 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -572.427520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.427520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.970186 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.010 local terms energy: -150.172452 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -565.336405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.212004 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.003 local terms energy: -149.958290 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.876 (S_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: 347 Temperature: 1.250000 Total energy: -565.780384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.890895 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.029 local terms energy: -146.921558 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -569.314475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882301 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.001 local terms energy: -151.079392 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -564.088015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689382 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.003 local terms energy: -152.361225 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -616.073917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.073917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.195942 (E_RNA) where: Base-Base interactions energy: -452.718 where: short stacking energy: -175.429 Base-Backbone interact. energy: -0.003 local terms energy: -163.475364 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.457625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619333 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -172.298 Base-Backbone interact. energy: 1.487 local terms energy: -158.706257 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.531986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.813040 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.002 local terms energy: -163.855419 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -50.456 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: 348 Temperature: 1.050000 Total energy: -594.505371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.505371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624402 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.001 local terms energy: -157.641713 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -585.814381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008744 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.003 local terms energy: -157.719974 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -51.042 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.061693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261115 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.011 local terms energy: -160.181455 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.761 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: 348 Temperature: 1.200000 Total energy: -581.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754535 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.002 local terms energy: -153.677125 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.521 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -566.066257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.166971 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.013 local terms energy: -150.541125 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -548.911964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.911964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842755 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.002 local terms energy: -140.070915 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -556.459660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169030 (E_RNA) where: Base-Base interactions energy: -412.156 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.003 local terms energy: -145.010039 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -52.786 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: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -612.495556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.495556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.778062 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.001 local terms energy: -165.604917 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -599.902784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349900 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.041 local terms energy: -154.889440 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.198 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -596.342841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763804 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.003 local terms energy: -158.374109 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.531336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676919 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.016 local terms energy: -150.092700 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -581.134590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460151 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.122 local terms energy: -160.478523 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -578.484597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.929214 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.004 local terms energy: -150.393800 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.341 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -557.458027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128920 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.004 local terms energy: -146.495345 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -567.998859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.998859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234861 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.001 local terms energy: -150.704921 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -539.240866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.240866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638030 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -160.094 Base-Backbone interact. energy: 0.060 local terms energy: -125.053715 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.817 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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -553.199431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.199431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786568 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.280 local terms energy: -150.747076 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -50.791 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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -616.281852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.281852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338524 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.042 local terms energy: -170.880671 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -603.614932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924770 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.002 local terms energy: -167.167468 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -593.788253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876334 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.197 local terms energy: -163.424821 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.247 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -592.615780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896955 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.575 local terms energy: -163.629728 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.670 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -586.412533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.555859 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.001 local terms energy: -159.220480 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -580.886525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166183 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.000 local terms energy: -150.241416 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.968 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -559.232472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.902706 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.002 local terms energy: -149.084085 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -572.085152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363589 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.000 local terms energy: -147.494406 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -48.220 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -551.965455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.965455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.207820 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.006 local terms energy: -134.378786 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -546.481001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.805126 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.001 local terms energy: -135.607709 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.806 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -616.343156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.343156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.612145 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -175.042 Base-Backbone interact. energy: -0.041 local terms energy: -174.689679 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -25.808 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: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -598.087979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.087979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421205 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.003 local terms energy: -156.702149 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -600.287167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415801 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.041 local terms energy: -153.299307 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -591.889145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956840 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.002 local terms energy: -150.050051 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.238 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -585.288727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.397395 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.001 local terms energy: -153.873400 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -582.920406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254265 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.122 local terms energy: -158.722355 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -565.476277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902214 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.576 local terms energy: -147.851345 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.776 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -557.423006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.423006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748365 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.013 local terms energy: -144.872449 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -562.995664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.471122 (E_RNA) where: Base-Base interactions energy: -423.564 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -139.906176 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.645 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -549.546242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.772875 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.003 local terms energy: -135.507613 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -605.253184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280241 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.001 local terms energy: -160.208783 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.744217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889281 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.002 local terms energy: -161.702066 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -602.582839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627214 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.002 local terms energy: -160.582401 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -597.885568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010645 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.005 local terms energy: -160.897917 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -590.913664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388314 (E_RNA) where: Base-Base interactions energy: -428.759 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.020 local terms energy: -162.610110 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -584.432385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696889 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.000 local terms energy: -159.946671 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -561.212100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.212100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537555 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.001 local terms energy: -141.813602 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -566.321156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701342 (E_RNA) where: Base-Base interactions energy: -426.578 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.000 local terms energy: -140.122498 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -540.777517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.777517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.545492 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.002 local terms energy: -132.624642 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -45.318 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -536.733003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.733003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212704 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.006 local terms energy: -140.896386 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -47.042 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -608.606843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.606843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877125 (E_RNA) where: Base-Base interactions energy: -446.440 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.001 local terms energy: -163.583194 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -603.723911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.723911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.073346 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.012 local terms energy: -166.355592 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -52.454 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -600.790965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.790965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.115679 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.002 local terms energy: -165.139209 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -587.789407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880053 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.080 local terms energy: -161.749433 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -583.270588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445090 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -165.534 Base-Backbone interact. energy: 0.090 local terms energy: -152.355609 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -571.821588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315726 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.003 local terms energy: -152.347502 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -570.195986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907541 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.008 local terms energy: -157.245628 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -552.389939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.389939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914770 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.241 local terms energy: -137.801121 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -45.727 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -543.333957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548508 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.310 local terms energy: -132.352559 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -48.235 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -551.431168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924795 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.001 local terms energy: -149.149491 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -606.773990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.773990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890613 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.001 local terms energy: -161.031965 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.495 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -609.739248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.739248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.958972 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.001 local terms energy: -171.643229 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.220 (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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -596.233411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695318 (E_RNA) where: Base-Base interactions energy: -440.006 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.001 local terms energy: -156.688254 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -594.748399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933375 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.280 local terms energy: -159.965434 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.034 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.211919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565735 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.001 local terms energy: -152.203296 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -569.685133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949278 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.002 local terms energy: -145.315710 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -566.392126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998096 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.292 local terms energy: -141.084405 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.606 (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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -563.766927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823929 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.001 local terms energy: -139.702039 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -46.365 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: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -556.521399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282220 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.127 local terms energy: -146.076421 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -541.784404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.784404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.110235 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.034 local terms energy: -131.487766 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -46.711 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: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -606.136383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.136383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366326 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.009 local terms energy: -164.477428 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -596.994783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.994783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111015 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.003 local terms energy: -159.574119 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -596.395586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.395586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452336 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.002 local terms energy: -159.175477 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -590.370429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.505930 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.412 local terms energy: -153.450830 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -595.218807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.218807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495580 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.038 local terms energy: -163.544120 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -566.926206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408552 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.001 local terms energy: -153.210681 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -569.988780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.988780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217911 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.015 local terms energy: -161.719762 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -47.787 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: 355 Temperature: 1.250000 Total energy: -561.141058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393057 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.579 local terms energy: -143.160856 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.917 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: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -557.750193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993580 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.002 local terms energy: -147.581877 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -543.307313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.307313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503480 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.006 local terms energy: -128.240179 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -615.175527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.449397 (E_RNA) where: Base-Base interactions energy: -453.960 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.238 local terms energy: -162.221682 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -595.067445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.067445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282301 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.576 local terms energy: -156.165525 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -595.539845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.002779 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.002 local terms energy: -157.590454 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.253428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372958 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.096 local terms energy: -153.646651 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.375 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -581.148694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.148694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649739 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.000 local terms energy: -156.384110 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.736 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -585.894301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.894301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.165628 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.001 local terms energy: -148.373706 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -564.053851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.053851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258477 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.000 local terms energy: -141.886121 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -561.098726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337396 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.002 local terms energy: -146.416466 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.024 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: 356 Temperature: 1.300000 Total energy: -562.765515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866713 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.001 local terms energy: -145.560508 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -532.355320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.355320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.616211 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.128 local terms energy: -137.929603 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -601.807780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156934 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.002 local terms energy: -154.610642 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -608.891995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.172729 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.003 local terms energy: -172.132497 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -588.552842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.592798 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.084 local terms energy: -154.819610 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.175 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -587.378183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883548 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.001 local terms energy: -162.145838 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -51.427 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -576.305285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.611972 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.011 local terms energy: -150.340287 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -583.340854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400193 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.000 local terms energy: -159.318815 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -572.386570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.386570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583006 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.017 local terms energy: -150.589117 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -49.721 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -570.145618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.145618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.331258 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.007 local terms energy: -148.458891 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -541.968938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161676 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.003 local terms energy: -124.481951 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -537.314188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.314188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602842 (E_RNA) where: Base-Base interactions energy: -399.858 where: short stacking energy: -148.193 Base-Backbone interact. energy: -0.005 local terms energy: -137.740296 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.751641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.751641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875907 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.240 local terms energy: -160.419144 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -595.623980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284874 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.001 local terms energy: -163.140028 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.095 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -595.096625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583901 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.003 local terms energy: -157.543779 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -584.341561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.341561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501674 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.461 local terms energy: -157.474332 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -581.246996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.385730 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -153.648526 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.379 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: 358 Temperature: 1.150000 Total energy: -580.579421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070518 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.002 local terms energy: -152.545697 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -593.463207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.095291 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.011 local terms energy: -163.807042 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -566.308977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662395 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.001 local terms energy: -136.782303 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -558.170216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711546 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.003 local terms energy: -144.943887 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -529.276216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.276216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.532459 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.028 local terms energy: -129.001012 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -611.716970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.716970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.802489 (E_RNA) where: Base-Base interactions energy: -438.011 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.124 local terms energy: -174.363900 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -602.463736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.463736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648699 (E_RNA) where: Base-Base interactions energy: -445.076 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.003 local terms energy: -157.569913 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -590.313133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.501607 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.001 local terms energy: -151.428076 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -47.767 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: 359 Temperature: 1.050000 Total energy: -592.501307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.684259 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.000 local terms energy: -160.589017 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -569.351158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.351158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612121 (E_RNA) where: Base-Base interactions energy: -423.740 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.048 local terms energy: -145.823662 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -581.158984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372029 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.002 local terms energy: -157.530104 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -576.996998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437107 (E_RNA) where: Base-Base interactions energy: -425.093 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.002 local terms energy: -152.341647 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.803 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: 359 Temperature: 1.250000 Total energy: -570.586506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.586506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.923691 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.020 local terms energy: -149.503302 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -49.917 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: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -548.381905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622514 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.004 local terms energy: -129.474305 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -44.976 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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -533.417425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.525150 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.057 local terms energy: -135.713934 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -605.180150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306141 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.123 local terms energy: -165.693944 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.212 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: 360 Temperature: 0.950000 Total energy: -605.538606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.770498 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.238 local terms energy: -164.513351 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -53.105 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -594.446112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532937 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -162.482513 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -52.134 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.481679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.090348 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.239 local terms energy: -159.711789 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -587.527907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.769243 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.001 local terms energy: -151.134560 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.678 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: 360 Temperature: 1.150000 Total energy: -582.165862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561659 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -160.747 Base-Backbone interact. energy: 0.166 local terms energy: -154.574261 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -581.651341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262111 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.042 local terms energy: -150.862249 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -570.962402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.413415 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.124 local terms energy: -139.916945 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -48.567 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -552.323037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.323037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.889753 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.003 local terms energy: -147.838862 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -524.034327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.034327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.415770 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.005 local terms energy: -128.658153 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -609.306578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.306578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606303 (E_RNA) where: Base-Base interactions energy: -444.200 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.001 local terms energy: -165.405991 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -593.412108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577788 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.176 local terms energy: -160.581778 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.795 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -602.631323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.745134 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.002 local terms energy: -165.040390 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -580.653971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040980 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.156 local terms energy: -148.587621 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.939 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -577.821999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031916 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.321 local terms energy: -147.466773 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -580.912408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.051774 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.029 local terms energy: -157.630753 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -575.788695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.788695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970333 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.045 local terms energy: -146.080997 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.856 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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -557.907379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759153 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.045 local terms energy: -144.620498 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -562.632665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153445 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.035 local terms energy: -148.305874 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.505 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -525.386441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.386441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387682 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.046 local terms energy: -139.529573 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.841224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.841224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.120698 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.289 local terms energy: -160.309434 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -595.308269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513696 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.014 local terms energy: -164.463290 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.449 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: 362 Temperature: 1.000000 Total energy: -601.371309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829773 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.239 local terms energy: -157.003332 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.530 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: 362 Temperature: 1.050000 Total energy: -591.090264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503576 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.004 local terms energy: -168.210386 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -580.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.449519 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.239 local terms energy: -151.991183 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -573.877168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.877168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288249 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.011 local terms energy: -155.593951 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -48.620 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -558.564882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.564882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975875 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.005 local terms energy: -143.786815 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -567.178382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263287 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.043 local terms energy: -139.436456 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -45.768 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -536.973647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.423989 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.054 local terms energy: -135.634253 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -538.616552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.290157 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.033 local terms energy: -134.320432 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -47.253 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -601.930141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007668 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.002 local terms energy: -164.170038 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.290 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: 363 Temperature: 0.950000 Total energy: -602.417156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588215 (E_RNA) where: Base-Base interactions energy: -441.660 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.002 local terms energy: -160.926006 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.933 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: 363 Temperature: 1.000000 Total energy: -597.702503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.702503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.966292 (E_RNA) where: Base-Base interactions energy: -441.075 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.005 local terms energy: -156.885434 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -587.437476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548847 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.124 local terms energy: -158.717671 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.100 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -578.983792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202971 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.001 local terms energy: -153.558005 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -582.082081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356607 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.001 local terms energy: -155.130884 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -574.437442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.642559 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -143.415225 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -564.177813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.177813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379406 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.008 local terms energy: -133.112206 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -48.124 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -546.173004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.173004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478001 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.007 local terms energy: -136.123717 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -41.487 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: 363 Temperature: 1.350000 Total energy: -572.931274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219348 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.413 local terms energy: -144.870370 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -50.450 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.510412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.510412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.816627 (E_RNA) where: Base-Base interactions energy: -447.278 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.001 local terms energy: -166.537654 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -603.434526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.434526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.565364 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.000 local terms energy: -164.060186 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -52.044 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -596.531177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.531177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614658 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.015 local terms energy: -158.125491 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -589.229371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.647280 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -168.569 Base-Backbone interact. energy: 0.638 local terms energy: -157.677215 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -46.449 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -580.713175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.130531 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.001 local terms energy: -154.045862 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -587.444957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737492 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.001 local terms energy: -162.196508 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -573.608052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.884314 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.002 local terms energy: -137.998830 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -559.529219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006111 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.003 local terms energy: -146.739040 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.434 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -562.405223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.570837 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.002 local terms energy: -152.542336 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -517.922367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.922367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.490540 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.579 local terms energy: -126.409575 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 2.568 (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: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.754071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.754071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.079749 (E_RNA) where: Base-Base interactions energy: -442.345 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.003 local terms energy: -165.732039 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -600.441727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700097 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -164.365 Base-Backbone interact. energy: 2.613 local terms energy: -162.217877 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -614.249017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.249017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.548283 (E_RNA) where: Base-Base interactions energy: -449.970 where: short stacking energy: -176.472 Base-Backbone interact. energy: -0.198 local terms energy: -164.641544 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -581.009710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394708 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.241 local terms energy: -150.404402 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -593.932487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.932487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058095 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.000 local terms energy: -159.372104 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.221006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.221006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479228 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.004 local terms energy: -151.214371 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.890 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -572.115348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.115348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680655 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.003 local terms energy: -147.154899 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -562.043885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.043885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.023953 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.217 local terms energy: -147.174068 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -548.860572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530763 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.004 local terms energy: -136.540436 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -539.788595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201658 (E_RNA) where: Base-Base interactions energy: -406.226 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.325 local terms energy: -133.650017 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.729730 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.002 local terms energy: -164.804310 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.544300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.544300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.676716 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.373007 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -49.142 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -600.609608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.794759 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.042 local terms energy: -165.621648 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.082635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.353230 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.001 local terms energy: -146.105399 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -578.831246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493759 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.003 local terms energy: -156.312182 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -589.232767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.232767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449562 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.000 local terms energy: -158.181963 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -568.682474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879881 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.002 local terms energy: -144.364264 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -568.222698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.222698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710784 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.003 local terms energy: -147.030435 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -564.882094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299420 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.212 local terms energy: -146.404613 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -543.085080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.085080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.406450 (E_RNA) where: Base-Base interactions energy: -405.832 where: short stacking energy: -154.634 Base-Backbone interact. energy: 2.108 local terms energy: -139.682294 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -615.398870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.398870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.918404 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.003 local terms energy: -171.181034 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -606.451238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.657128 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.239 local terms energy: -157.647112 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -601.311898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.311898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395132 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.002 local terms energy: -159.582799 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -594.128995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.477309 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.002 local terms energy: -157.938204 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -594.999891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104184 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.000 local terms energy: -154.924553 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -566.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336841 (E_RNA) where: Base-Base interactions energy: -420.691 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.002 local terms energy: -146.643437 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.496 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: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -572.433465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.871226 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.941661 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -555.863256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.863256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.231650 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.004 local terms energy: -146.012139 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -554.458882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.458882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695483 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.008 local terms energy: -133.729255 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -48.460 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -538.573983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.984910 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.010 local terms energy: -133.169457 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.245658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395114 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.004 local terms energy: -163.195690 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -600.228656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238258 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.007 local terms energy: -159.748450 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -47.282 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -595.899860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.899860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.065997 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.002 local terms energy: -159.073902 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -599.524891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.524891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611787 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.001 local terms energy: -158.725242 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.477 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: 368 Temperature: 1.100000 Total energy: -580.621759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.621759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.814824 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.636 local terms energy: -153.974747 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -574.827849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936421 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.004 local terms energy: -147.978718 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -573.168108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520537 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.251 local terms energy: -158.341579 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -574.036957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206716 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.001 local terms energy: -153.780917 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -561.414303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508451 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.044 local terms energy: -149.811946 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -49.160 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -537.139849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.139849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.588995 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.001 local terms energy: -139.918957 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -613.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729143 (E_RNA) where: Base-Base interactions energy: -448.619 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.002 local terms energy: -165.108304 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.612 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -599.243435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348162 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.001 local terms energy: -157.191188 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -597.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780464 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.280 local terms energy: -154.027867 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -598.090855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220452 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.005 local terms energy: -161.836792 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -588.108178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.108178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289103 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.001 local terms energy: -155.916050 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -581.921185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.086078 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.005 local terms energy: -155.338985 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -568.413019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.569714 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.012 local terms energy: -141.685785 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -47.566 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -558.604214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.005893 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.123 local terms energy: -143.237259 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -50.198 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -553.991112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.991112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414724 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.001 local terms energy: -139.820715 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -534.029327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289642 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.168 local terms energy: -132.381058 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -46.656 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -615.047508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.047508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.406149 (E_RNA) where: Base-Base interactions energy: -449.553 where: short stacking energy: -174.396 Base-Backbone interact. energy: -0.415 local terms energy: -165.438606 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.037733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.461098 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.477 local terms energy: -163.897198 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -52.195 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -597.035072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208841 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.002 local terms energy: -159.022500 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -602.248607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393326 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.002 local terms energy: -165.544498 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.296 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -581.029861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316769 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.003 local terms energy: -159.014002 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -581.357482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894081 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.082 local terms energy: -159.881877 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -563.535422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.535422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.957762 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.043 local terms energy: -143.829461 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.557 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: 370 Temperature: 1.250000 Total energy: -568.243001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366164 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.002 local terms energy: -149.568460 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -563.527923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669124 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.166 local terms energy: -139.013301 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -48.238 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: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -535.763345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.368566 (E_RNA) where: Base-Base interactions energy: -405.809 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.338 local terms energy: -130.222274 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -610.900550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.900550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.950509 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -174.067 Base-Backbone interact. energy: -0.000 local terms energy: -162.499626 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.982485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.982485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.041371 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.000 local terms energy: -166.614426 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.356 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.636963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992494 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.000 local terms energy: -163.418981 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.994 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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -588.863287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.863287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240937 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.002 local terms energy: -148.203491 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.378 (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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -590.170231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.170231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619936 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.004 local terms energy: -157.131371 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.294 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -574.652090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.652090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768577 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -153.437740 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.980 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -572.212657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.212657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.805230 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.050 local terms energy: -145.119154 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -563.101599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347794 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.003 local terms energy: -144.902171 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -560.763749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.763749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022272 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.042 local terms energy: -147.974456 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.819 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -545.885214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.081885 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.292 local terms energy: -140.045531 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -46.059 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -607.570157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.570157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709306 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.001 local terms energy: -162.198722 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -611.734177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.734177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.077741 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.001 local terms energy: -163.953369 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -52.189 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -592.422811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796738 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.008 local terms energy: -160.740168 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -585.705879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212699 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.002 local terms energy: -152.898874 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -580.780646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.960911 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.005 local terms energy: -139.439852 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -48.953 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -584.947966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038009 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -159.532287 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -51.360 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.843349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988203 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.001 local terms energy: -148.229287 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -51.455 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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -558.313795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654741 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.293 local terms energy: -142.441177 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -558.157713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030106 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.005 local terms energy: -149.125358 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -545.033628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.033628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.350112 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.323 local terms energy: -141.393999 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -605.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400700 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.000 local terms energy: -163.601010 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -597.104244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163403 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.002 local terms energy: -160.434486 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.346 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.437662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741532 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.004 local terms energy: -155.055861 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -580.225183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.225183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516313 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.604 local terms energy: -143.874128 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -575.367399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.461727 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.004 local terms energy: -148.070337 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -49.347 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: 373 Temperature: 1.150000 Total energy: -581.702086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.702086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910797 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.003 local terms energy: -154.823633 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.140 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: 373 Temperature: 1.200000 Total energy: -581.637794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961466 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.002 local terms energy: -155.927924 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -573.866743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.866743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065057 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.002 local terms energy: -149.729310 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -553.821400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.821400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373636 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.006 local terms energy: -141.881197 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.888 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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -546.151475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.151475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.306587 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.002 local terms energy: -141.912040 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.967383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.967383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.157998 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.001 local terms energy: -165.590985 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.071 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -602.155018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.320548 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.005 local terms energy: -160.231531 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -590.557373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691183 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -153.556191 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -49.572 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -591.647668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.647668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.938295 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.001 local terms energy: -156.933828 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -583.703026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.703026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922610 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.489 local terms energy: -157.377942 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -581.085833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319752 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.000 local terms energy: -157.981533 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -571.000470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647944 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.001 local terms energy: -143.684344 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -562.026646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605664 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.122 local terms energy: -147.003437 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -544.552035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.552035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718302 (E_RNA) where: Base-Base interactions energy: -414.456 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.126 local terms energy: -130.136810 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -543.729758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.729758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.479749 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.594 local terms energy: -138.583553 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -606.502439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.502439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.656763 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.002 local terms energy: -169.778218 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -601.253666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.367312 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.007 local terms energy: -159.719651 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.650075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827821 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.238 local terms energy: -155.309126 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -600.274426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613107 (E_RNA) where: Base-Base interactions energy: -435.962 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.238 local terms energy: -164.412317 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -51.480 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -578.979581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.154137 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.005 local terms energy: -142.793018 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -581.478320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052720 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.042 local terms energy: -159.940136 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -585.637480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.637480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.762399 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.004 local terms energy: -151.112533 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.477 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -564.389394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.729740 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.001 local terms energy: -145.743216 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -560.474391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.474391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908287 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -143.445490 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -529.493290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.493290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836125 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.001 local terms energy: -134.820951 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -612.993424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.993424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.195184 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.000 local terms energy: -171.215075 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -596.715569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935006 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.071 local terms energy: -161.985579 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -595.185604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283563 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.001 local terms energy: -157.374754 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -602.161105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381802 (E_RNA) where: Base-Base interactions energy: -445.028 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.352812 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.341392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.506526 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -144.957460 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.505 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -566.145010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.145010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409153 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.578 local terms energy: -149.956097 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -569.404766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756975 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.002 local terms energy: -160.706142 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -553.276526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.276526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100585 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.043 local terms energy: -137.346737 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -527.786612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.786612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.418875 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.133 local terms energy: -125.572649 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -544.397977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.397977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123231 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.002 local terms energy: -139.768836 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -45.731 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -617.389951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.389951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.636181 (E_RNA) where: Base-Base interactions energy: -452.362 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.413 local terms energy: -164.861043 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.701 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -607.453745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557128 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.000 local terms energy: -166.638155 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -52.602 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: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -594.362439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630194 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.035 local terms energy: -155.290972 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -597.662747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.100448 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.001 local terms energy: -161.601270 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -591.234998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.234998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.623211 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.004 local terms energy: -155.813903 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -577.072114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.426184 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.001 local terms energy: -156.666820 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -562.454804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.454804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068143 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -138.852091 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -554.819131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.819131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187487 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.620 local terms energy: -141.068384 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -558.296211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617042 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.002 local terms energy: -142.723631 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -550.306796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.306796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981106 (E_RNA) where: Base-Base interactions energy: -414.258 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.011 local terms energy: -136.712448 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -608.531678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.531678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803919 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.333 local terms energy: -165.586050 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -600.368895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457342 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.123 local terms energy: -157.858771 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -599.632623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962351 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.001 local terms energy: -169.558437 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -589.186726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322849 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.006 local terms energy: -159.014768 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.851 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: 378 Temperature: 1.100000 Total energy: -584.836029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006686 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.020 local terms energy: -156.400990 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -574.850905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050536 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.000 local terms energy: -151.269386 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -583.072911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576275 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.211 local terms energy: -151.110776 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -560.839797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650722 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.001 local terms energy: -144.632590 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -551.172276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.314500 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.002 local terms energy: -139.454444 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.375 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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -552.748411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080927 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.005 local terms energy: -147.213266 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -609.567916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.567916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.674315 (E_RNA) where: Base-Base interactions energy: -444.749 where: short stacking energy: -175.608 Base-Backbone interact. energy: -0.001 local terms energy: -164.924818 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.495721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.495721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607432 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.008 local terms energy: -164.731252 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.852 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: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -592.023224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.023224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126917 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.002 local terms energy: -152.697293 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.744202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030655 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.002 local terms energy: -153.457296 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.645363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813997 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.017 local terms energy: -140.754410 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -581.721986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482134 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.006 local terms energy: -156.375171 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -548.983224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.983224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.241585 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.008 local terms energy: -136.110727 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -557.139253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.139253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362940 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.001 local terms energy: -142.369666 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.659 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: 379 Temperature: 1.300000 Total energy: -552.047414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570335 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.084 local terms energy: -140.242112 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -554.023221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653470 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.125 local terms energy: -148.764064 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -50.759 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: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -603.522235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.572135 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.333 local terms energy: -165.850147 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -596.357739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653974 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.006 local terms energy: -157.412750 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -602.561350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.561350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631965 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.000 local terms energy: -166.797843 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -593.667160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754680 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.000 local terms energy: -159.786551 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.512 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -581.093868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285475 (E_RNA) where: Base-Base interactions energy: -430.571 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.042 local terms energy: -151.007764 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -584.353799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835811 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.001 local terms energy: -153.976434 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -567.861081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.861081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187831 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.002 local terms energy: -148.152111 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -553.973717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.973717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199714 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.044 local terms energy: -141.992131 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -541.233480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.352204 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.059 local terms energy: -132.142566 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.656 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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -520.308942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.308942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.479845 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.044 local terms energy: -130.170377 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -621.506398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.506398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.601352 (E_RNA) where: Base-Base interactions energy: -447.859 where: short stacking energy: -174.335 Base-Backbone interact. energy: 1.044 local terms energy: -174.786263 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -49.150 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -605.239379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567013 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.003 local terms energy: -170.296073 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -590.542588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.542588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678917 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.000 local terms energy: -152.214540 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -601.993917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.993917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171544 (E_RNA) where: Base-Base interactions energy: -444.847 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.000 local terms energy: -158.114453 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -586.793248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817873 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -164.411 Base-Backbone interact. energy: 0.320 local terms energy: -161.724118 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -586.690244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.690244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003941 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.003 local terms energy: -156.439431 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -573.208803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483793 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.280 local terms energy: -151.072063 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -563.424707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.424707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.809235 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.069 local terms energy: -147.245923 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -46.573 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -537.260416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.260416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955582 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.005 local terms energy: -122.924765 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -524.176945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825091 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.007 local terms energy: -130.271906 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -614.316352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.316352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.479377 (E_RNA) where: Base-Base interactions energy: -448.651 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.043 local terms energy: -166.193008 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -601.716428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.716428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.032924 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.010 local terms energy: -164.383874 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -47.983 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: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -593.562143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.562143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906415 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.003 local terms energy: -154.244501 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -592.190161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412443 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.122 local terms energy: -158.736482 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.395 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -575.698149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991652 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.000 local terms energy: -144.397059 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -585.527734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.527734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652645 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.001 local terms energy: -151.663208 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -573.371289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631776 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.000 local terms energy: -143.390435 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -566.740153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165778 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.140 local terms energy: -147.533365 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -50.204 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -554.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.398399 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.003 local terms energy: -134.484921 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -47.706 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -544.076641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.076641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.533318 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.364 local terms energy: -136.254892 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -611.923741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.923741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.338236 (E_RNA) where: Base-Base interactions energy: -449.811 where: short stacking energy: -175.904 Base-Backbone interact. energy: -0.238 local terms energy: -162.289124 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.594 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -602.145631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432107 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.000 local terms energy: -168.829719 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -597.542862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.542862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778419 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.122 local terms energy: -160.418237 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.799 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -587.275344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449080 (E_RNA) where: Base-Base interactions energy: -431.585 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.126 local terms energy: -155.738238 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -584.487783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769944 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.005 local terms energy: -154.992185 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.065 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -579.590016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859177 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -164.160 Base-Backbone interact. energy: 0.100 local terms energy: -158.235848 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -563.129381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.129381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348764 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.006 local terms energy: -143.511970 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.307 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -573.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513403 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.002 local terms energy: -155.810516 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -547.125716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.125716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628844 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.004 local terms energy: -141.813456 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -47.244 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: 383 Temperature: 1.350000 Total energy: -546.893002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252265 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.246 local terms energy: -136.038016 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -46.564 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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.784279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933571 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.001 local terms energy: -165.412030 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -612.058677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.058677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567338 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.001 local terms energy: -171.890935 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -589.435607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510276 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.291 local terms energy: -159.315235 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.431 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: 384 Temperature: 1.050000 Total energy: -594.426917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.523748 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.004 local terms energy: -161.162742 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.635 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: 384 Temperature: 1.100000 Total energy: -587.288659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987571 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -160.300879 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -580.916285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081995 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.001 local terms energy: -157.739936 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -584.141273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.141273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416695 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.005 local terms energy: -153.944724 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -581.038057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253455 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.001 local terms energy: -155.142159 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -554.377250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851234 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.001 local terms energy: -146.599467 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -562.660609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.660609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099196 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.169 local terms energy: -136.940009 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -613.475426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.475426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.549574 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.001 local terms energy: -167.616911 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.793 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -600.918703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180249 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.291 local terms energy: -158.940138 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -601.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269232 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -162.379681 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -49.407 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -591.950143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.219744 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.006 local terms energy: -156.906071 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -583.419357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708181 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.002 local terms energy: -155.452951 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -579.471482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653728 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.006 local terms energy: -150.194944 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -566.526325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863240 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.066 local terms energy: -147.647965 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -558.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.714290 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.042 local terms energy: -141.810909 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -48.505 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -568.660138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.928551 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.011 local terms energy: -160.609634 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -544.885316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.885316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.938331 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.008 local terms energy: -130.529479 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.334 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -608.493082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.493082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872271 (E_RNA) where: Base-Base interactions energy: -443.960 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.297 local terms energy: -164.614705 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.639 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.790800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016945 (E_RNA) where: Base-Base interactions energy: -447.404 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.886868 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.188537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.188537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353294 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.001 local terms energy: -153.366288 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -592.420228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849075 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.156 local terms energy: -153.775825 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -584.382191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.695244 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.055 local terms energy: -153.873878 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -50.389 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: 386 Temperature: 1.150000 Total energy: -573.272083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.272083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425537 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.001 local terms energy: -146.504221 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -570.259110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.672558 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.002 local terms energy: -149.831903 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.568 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -570.976653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192041 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.047 local terms energy: -145.268285 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -548.220521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.684597 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.002 local terms energy: -145.801764 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.581 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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -539.585002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.585002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.789139 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.002 local terms energy: -129.922738 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -616.347606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.347606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.524238 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.004 local terms energy: -168.561037 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -601.563095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.729210 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.413 local terms energy: -157.481196 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -595.527743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.527743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.826124 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.123 local terms energy: -156.493776 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -594.863476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943609 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.263509 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.614 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: 387 Temperature: 1.100000 Total energy: -583.761683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163960 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.000 local terms energy: -154.023532 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.487 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -583.692213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.692213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857130 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.001 local terms energy: -159.353775 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.134 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -579.648046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810984 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.012 local terms energy: -141.382953 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -550.558431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.558431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040706 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.006 local terms energy: -141.791268 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -50.042 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: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -546.772950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.772950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184636 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.065 local terms energy: -135.331828 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -49.197 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -539.110601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.110601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305576 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.123 local terms energy: -142.592124 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -47.905 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: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -607.834978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169442 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -171.753 Base-Backbone interact. energy: 0.138 local terms energy: -166.930488 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -606.257611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.574969 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.004 local terms energy: -167.276468 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -584.333526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543982 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.023 local terms energy: -151.933000 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -593.332636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.332636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.549354 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.000 local terms energy: -162.970556 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -47.963 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -584.910510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080625 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.004 local terms energy: -156.316421 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.744 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -573.948340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064165 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.009 local terms energy: -151.935144 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.130 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: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -567.407864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263758 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.126 local terms energy: -163.240399 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -562.733823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.733823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940421 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -139.745209 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -545.448632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.448632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558891 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.003 local terms energy: -136.148553 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.197 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -540.538160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125848 (E_RNA) where: Base-Base interactions energy: -415.210 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.298 local terms energy: -125.617618 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -44.749 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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -606.952582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.116546 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.165 local terms energy: -162.319201 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -589.906789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.906789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172426 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.731 local terms energy: -157.852384 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -598.715932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231905 (E_RNA) where: Base-Base interactions energy: -445.680 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.001 local terms energy: -153.551350 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.145 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: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -585.720664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816298 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.004 local terms energy: -154.051763 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -586.616028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.786964 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -163.298 Base-Backbone interact. energy: 0.011 local terms energy: -157.895959 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.152 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -581.303834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778935 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.001 local terms energy: -155.859269 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -565.928238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238379 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.003 local terms energy: -147.945808 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -48.785 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -558.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484907 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.126 local terms energy: -146.884675 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -549.717231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.717231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203155 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.005 local terms energy: -144.089940 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -45.962 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: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -532.692128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.692128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.947836 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.002 local terms energy: -133.629235 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -47.832 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -599.433840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551488 (E_RNA) where: Base-Base interactions energy: -447.279 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.215 local terms energy: -153.450282 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -607.372393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.534911 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.001 local terms energy: -162.055002 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -597.235849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.235849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.343211 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.007 local terms energy: -162.981614 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.372072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.372072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544489 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.079 local terms energy: -161.120387 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -582.790968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.790968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963862 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -166.986 Base-Backbone interact. energy: 0.498 local terms energy: -154.931984 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -593.242721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398792 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.005 local terms energy: -159.945550 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -567.024791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129634 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.016 local terms energy: -143.138011 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -560.206259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129554 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.001 local terms energy: -151.370515 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -550.538829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.315090 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.166 local terms energy: -141.072858 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -543.763841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.763841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.590582 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.001 local terms energy: -143.691878 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -602.673670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700675 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.587 local terms energy: -167.583680 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -594.035645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372937 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.002 local terms energy: -156.759593 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -49.939 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -599.092793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370955 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -170.643 Base-Backbone interact. energy: 0.773 local terms energy: -160.714289 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.188 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -593.005028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129832 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.004 local terms energy: -158.481815 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -573.738288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082114 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.012 local terms energy: -159.727976 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.994 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -574.768105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976919 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.042 local terms energy: -147.820224 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -47.391 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.667066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711835 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.001 local terms energy: -155.007110 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -558.130849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.130849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598785 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -134.308428 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -540.864635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192030 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.413 local terms energy: -141.622608 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -544.782402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970479 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.004 local terms energy: -133.671952 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -49.458 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: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -605.603641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.603641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813412 (E_RNA) where: Base-Base interactions energy: -442.896 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.007 local terms energy: -162.909545 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.402 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -598.966382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434520 (E_RNA) where: Base-Base interactions energy: -438.520 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.004 local terms energy: -160.910278 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.952 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -593.897743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306545 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.002 local terms energy: -162.915097 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -588.925004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.110243 (E_RNA) where: Base-Base interactions energy: -436.679 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.003 local terms energy: -152.427445 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.360 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -581.224942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579455 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.000 local terms energy: -155.394173 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -586.262624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570388 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.575 local terms energy: -155.205687 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -576.782770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726972 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.240 local terms energy: -158.961441 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.013755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.013755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312520 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.214 local terms energy: -136.095733 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -44.974 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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -559.551344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.963893 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.123 local terms energy: -145.021844 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -49.074 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: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -524.629936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.629936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237348 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.000 local terms energy: -143.568325 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.929459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.929459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.152023 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.000 local terms energy: -166.424407 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.885712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985928 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.244 local terms energy: -163.184175 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.265 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -597.085639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541895 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.082 local terms energy: -168.067053 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -594.125087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.125087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.188419 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.001 local terms energy: -157.605585 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -590.724105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.834161 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.001 local terms energy: -157.539004 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -566.812239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909497 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.586 local terms energy: -143.851456 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -588.674305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994356 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.001 local terms energy: -153.464863 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -566.220625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472657 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -140.188825 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.571 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -538.046327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.046327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.390847 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.164 local terms energy: -135.006450 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -45.263 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -538.039537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.039537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.720107 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.007 local terms energy: -126.877234 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.837211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.837211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.027584 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -177.145 Base-Backbone interact. energy: -0.002 local terms energy: -167.285592 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -48.744 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -599.770908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.967093 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.131 local terms energy: -166.194875 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -593.961229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291451 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.001 local terms energy: -162.695354 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -596.412825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.412825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759104 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.576 local terms energy: -162.275209 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -576.812368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406109 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.046 local terms energy: -157.290973 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -571.407462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.407462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.707003 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.004 local terms energy: -139.208158 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -571.482220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722610 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.226 local terms energy: -140.895104 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -566.172655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906667 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.008 local terms energy: -157.630496 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -563.461129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639946 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.219 local terms energy: -151.839902 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -549.415515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.713300 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.006 local terms energy: -147.108133 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -45.842 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -606.497759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.523975 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.001 local terms energy: -158.071542 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.798 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -610.753193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.053348 (E_RNA) where: Base-Base interactions energy: -447.137 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.001 local terms energy: -163.915443 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -605.341376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.341376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642029 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.241 local terms energy: -161.810505 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -593.387190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461720 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.009 local terms energy: -152.943374 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -579.616399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767222 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.003 local terms energy: -157.406284 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -46.624 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -577.522333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.717787 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.000 local terms energy: -141.844835 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -559.873250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.873250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284561 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.005 local terms energy: -139.768933 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.014 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: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -561.147450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637865 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.414 local terms energy: -149.893926 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -564.500067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.500067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.787550 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.000 local terms energy: -146.011513 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -540.545381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992363 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.004 local terms energy: -136.279319 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -608.817287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.817287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492502 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -167.005 Base-Backbone interact. energy: 0.190 local terms energy: -171.293032 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -51.546 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -601.808462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.808462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087360 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -158.794475 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -590.274786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629464 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -156.508529 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -588.836862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191264 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.001 local terms energy: -155.562461 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.297 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -586.713900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959712 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.001 local terms energy: -155.619516 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -570.326479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650913 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.003 local terms energy: -157.036834 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -562.418297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.920646 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.002 local terms energy: -144.870224 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.164 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -557.922604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082675 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.018 local terms energy: -140.581683 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.416 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -556.362652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.362652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558698 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.003 local terms energy: -148.395855 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -560.801368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194924 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.004 local terms energy: -148.124080 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -604.353803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.454919 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.007 local terms energy: -159.189714 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.512 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -602.420156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837485 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.001 local terms energy: -157.476414 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -591.404816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634029 (E_RNA) where: Base-Base interactions energy: -440.550 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.289 local terms energy: -150.795300 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.217 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: 397 Temperature: 1.050000 Total energy: -593.275858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452274 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.002 local terms energy: -160.997572 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -580.467197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.768529 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.001 local terms energy: -146.133063 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -568.966373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951092 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.314 local terms energy: -151.588769 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.929 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: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -572.763616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912973 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.005 local terms energy: -144.426581 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -559.671996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846422 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.284 local terms energy: -148.432922 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -561.398750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332461 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.002 local terms energy: -141.175139 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -557.830627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.465774 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.005 local terms energy: -151.181059 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -607.371583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.371583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481841 (E_RNA) where: Base-Base interactions energy: -436.533 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.000 local terms energy: -170.948280 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.778558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923429 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -171.526 Base-Backbone interact. energy: 0.200 local terms energy: -164.763727 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -602.147547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.147547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.419040 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.041 local terms energy: -166.722784 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -583.718816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.718816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891455 (E_RNA) where: Base-Base interactions energy: -437.126 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.003 local terms energy: -146.762329 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -588.561568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.561568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904928 (E_RNA) where: Base-Base interactions energy: -432.559 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.000 local terms energy: -156.345582 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -568.212390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.212390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787971 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.090 local terms energy: -152.394485 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.372 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -561.520836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783437 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.001 local terms energy: -135.513346 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -550.783182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.127719 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.595 local terms energy: -127.824024 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -555.457277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.457277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808214 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.124 local terms energy: -140.012930 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -46.898 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -544.056812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598415 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -155.079 Base-Backbone interact. energy: 0.015 local terms energy: -133.667830 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.546099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744339 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.002 local terms energy: -163.023131 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -603.427015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.427015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.014373 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.047 local terms energy: -167.736978 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -594.486199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874594 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.010 local terms energy: -161.460603 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -600.869426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.158038 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.008 local terms energy: -157.224840 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.539 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: 399 Temperature: 1.100000 Total energy: -589.766419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.766419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945190 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.291 local terms energy: -146.993192 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -569.881826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233590 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.004 local terms energy: -154.665120 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.395 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -566.238750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617504 (E_RNA) where: Base-Base interactions energy: -420.296 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.002 local terms energy: -146.319780 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.146 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: 399 Temperature: 1.250000 Total energy: -563.936529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.373707 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.415 local terms energy: -141.816458 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -573.016259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.016259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395681 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.214 local terms energy: -149.533954 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -50.544 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: 399 Temperature: 1.350000 Total energy: -552.446219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.446219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.675763 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.002 local terms energy: -143.591256 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.420 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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -607.554970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.554970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704051 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.335 local terms energy: -170.518742 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.231 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: 400 Temperature: 0.950000 Total energy: -605.442221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.442221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776815 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.001 local terms energy: -166.985745 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -597.094863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556489 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.044 local terms energy: -163.316292 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.226924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.410149 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.005 local terms energy: -154.071209 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.012 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: 400 Temperature: 1.100000 Total energy: -580.365520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707439 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.017 local terms energy: -152.287671 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -571.465116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799856 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.001 local terms energy: -157.069142 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -564.442681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.442681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.672020 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.001 local terms energy: -144.454775 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -48.000 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -555.757356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.929376 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -166.141 Base-Backbone interact. energy: 1.133 local terms energy: -151.128520 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.627 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -569.222892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396503 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.018 local terms energy: -161.107442 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.039 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -548.815703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073427 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.054 local terms energy: -140.258612 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.012 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -608.728421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.728421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939595 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.003 local terms energy: -169.573475 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -608.405629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.405629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.468630 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.002 local terms energy: -168.950731 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -591.600474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847726 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.004 local terms energy: -156.471373 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -598.166273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362968 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.001 local terms energy: -160.232790 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.640 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -582.532110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773290 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.008 local terms energy: -145.418166 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.117 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -572.076133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.076133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489341 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.002 local terms energy: -148.907989 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -570.071049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.071049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226265 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.000 local terms energy: -150.642543 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.339 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: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -563.670736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.117962 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.016 local terms energy: -143.327087 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -553.699809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.535160 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.126 local terms energy: -144.046482 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -555.417321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.169178 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.586 local terms energy: -149.390719 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.984 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: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -610.010411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.010411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.275295 (E_RNA) where: Base-Base interactions energy: -445.254 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.001 local terms energy: -165.019936 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -53.449 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -605.224664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.224664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400447 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.001 local terms energy: -167.315936 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.530 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -590.882460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904240 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.012 local terms energy: -157.296192 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -584.158945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.473266 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.212 local terms energy: -162.395583 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -590.520272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.520272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651798 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.000 local terms energy: -157.050710 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.244 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -585.904862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044298 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.001 local terms energy: -146.202907 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -580.201712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438127 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -152.571540 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -47.726 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: 402 Temperature: 1.250000 Total energy: -549.351043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.351043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800974 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.013 local terms energy: -144.166915 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -564.367337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.799241 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.002 local terms energy: -143.731106 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -560.958618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.419580 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.003 local terms energy: -152.104424 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.485 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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -609.497171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.497171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.826688 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.000 local terms energy: -166.732766 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -602.779042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.779042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.953161 (E_RNA) where: Base-Base interactions energy: -445.232 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.001 local terms energy: -157.720574 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.340 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -591.700308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904230 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.005 local terms energy: -152.854581 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.755 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -588.338106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501549 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.004 local terms energy: -155.348045 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -584.416724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715221 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.010 local terms energy: -150.867314 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -569.487443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.670906 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.287 local terms energy: -148.772114 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.209614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.209614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995752 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.001 local terms energy: -151.090335 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -561.293885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534055 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.004 local terms energy: -143.555402 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -48.206 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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -546.183394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.183394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.843746 (E_RNA) where: Base-Base interactions energy: -410.638 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.067 local terms energy: -137.124309 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -563.402604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.402604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753770 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.006 local terms energy: -151.081970 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -49.332 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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -606.274952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.274952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277620 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.000 local terms energy: -162.160857 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -600.933232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402460 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.296 local terms energy: -165.666801 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.508 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: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -592.116955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301648 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.004 local terms energy: -152.836181 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -588.923634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212556 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.003 local terms energy: -156.165900 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -587.641306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.641306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834655 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -162.567 Base-Backbone interact. energy: 3.030 local terms energy: -165.192759 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -48.010 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.540098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.540098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949013 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.001 local terms energy: -149.515705 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -566.569327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974622 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.577 local terms energy: -145.823336 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -574.629691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881952 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.001 local terms energy: -155.640733 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -51.214 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: 404 Temperature: 1.300000 Total energy: -550.840882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627642 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.022 local terms energy: -146.341233 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -538.567770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.567770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.132572 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.058 local terms energy: -146.459484 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -51.429 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -605.003978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.648262 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.000 local terms energy: -164.065600 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -610.990580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.990580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140607 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.002 local terms energy: -169.034666 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -597.477572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671115 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -159.199417 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -594.788088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681337 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.001 local terms energy: -157.913112 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -583.030598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.228914 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.124 local terms energy: -158.389989 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -580.005967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.005967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196940 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.001 local terms energy: -154.141500 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.988 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: 405 Temperature: 1.200000 Total energy: -556.076483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.076483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548400 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.002 local terms energy: -145.572851 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -560.178208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598117 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -127.891149 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -49.331 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: 405 Temperature: 1.300000 Total energy: -561.691963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980934 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.262 local terms energy: -140.398046 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -544.343566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.343566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658367 (E_RNA) where: Base-Base interactions energy: -397.716 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.003 local terms energy: -146.939344 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.224 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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -604.811024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.811024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032214 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.002 local terms energy: -158.611021 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -50.028 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -602.441251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611073 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.000 local terms energy: -159.152516 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -48.158 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -594.065288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.065288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416509 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.002 local terms energy: -163.465404 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -588.748595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.748595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184988 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.005 local terms energy: -147.337114 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.022 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -587.156124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.261351 (E_RNA) where: Base-Base interactions energy: -427.596 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.004 local terms energy: -159.661673 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -579.142799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.532344 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.003 local terms energy: -152.382017 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -587.585869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.585869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.807255 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.239 local terms energy: -154.356278 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -48.488 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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -554.673345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.673345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.333647 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.015 local terms energy: -131.434336 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -548.869397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.325807 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.036 local terms energy: -141.470882 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -530.442163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.442163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.078472 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.344 local terms energy: -131.621290 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -603.087605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.331548 (E_RNA) where: Base-Base interactions energy: -439.995 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.001 local terms energy: -163.335735 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -601.284587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.587406 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.003 local terms energy: -156.760604 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -50.836 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -596.562248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809520 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.000 local terms energy: -155.718681 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.051 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -595.787950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020534 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.000 local terms energy: -152.173093 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.917 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.441145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.441145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014900 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.041 local terms energy: -164.567725 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -47.087 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -580.444648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.615581 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.000 local terms energy: -152.688415 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -568.484410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.761315 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.001 local terms energy: -141.690974 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -45.475 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: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -552.240729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.515497 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -157.161 Base-Backbone interact. energy: 0.185 local terms energy: -133.963763 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.953 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: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -553.864417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.864417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334474 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.254 local terms energy: -140.343852 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -543.331502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.331502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089696 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.367 local terms energy: -141.419225 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -609.818966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011353 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.002 local terms energy: -166.901766 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -50.842 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -604.537695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659710 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.001 local terms energy: -171.530619 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.554 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.782148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.982686 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.035004 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.923 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -587.434230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.434230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.471723 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.004 local terms energy: -161.113957 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -51.445 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -592.518075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.518075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783471 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -165.469 Base-Backbone interact. energy: 0.514 local terms energy: -160.165635 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.101 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -574.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348696 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.592 local terms energy: -146.307641 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.547 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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -564.134399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487824 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.002 local terms energy: -142.846438 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -48.501 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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -552.963550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353649 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.750 local terms energy: -142.435828 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -549.398885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.142805 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.252 local terms energy: -151.661722 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -553.379367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651908 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.165 local terms energy: -146.247710 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.553356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.553356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765071 (E_RNA) where: Base-Base interactions energy: -439.490 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.001 local terms energy: -167.274224 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -52.640 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: 409 Temperature: 0.950000 Total energy: -602.815594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.940682 (E_RNA) where: Base-Base interactions energy: -446.243 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.001 local terms energy: -156.696241 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -592.873399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.069064 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -155.630064 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -591.868878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908103 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.002 local terms energy: -159.605718 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -48.467 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -578.567648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.567648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992709 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.021 local terms energy: -144.144009 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.721 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -571.627584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948216 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.001 local terms energy: -153.589241 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -563.647202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.090260 (E_RNA) where: Base-Base interactions energy: -413.195 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.001 local terms energy: -151.079154 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -561.116470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.576061 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.007 local terms energy: -141.288491 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.355 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: 409 Temperature: 1.300000 Total energy: -547.519889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.519889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843210 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.001 local terms energy: -143.993533 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -546.607187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.607187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927488 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.011 local terms energy: -127.094467 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -610.992802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.992802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.251300 (E_RNA) where: Base-Base interactions energy: -440.043 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.000 local terms energy: -171.208298 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -49.784 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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -594.984050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308695 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.100 local terms energy: -159.963845 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -601.162992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315198 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.938045 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.840 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -593.626360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.626360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.946788 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.158 local terms energy: -165.865513 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -581.204577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459076 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.122 local terms energy: -153.216442 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.246 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: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -580.661302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.840529 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.001 local terms energy: -154.832569 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -47.104 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: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -565.335051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584495 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.011 local terms energy: -133.919229 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -554.920918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.920918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.183027 (E_RNA) where: Base-Base interactions energy: -407.595 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.001 local terms energy: -147.688788 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -543.006573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579519 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.023 local terms energy: -143.330926 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -536.734016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.734016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.315473 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.007 local terms energy: -144.207471 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -604.287279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.287279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374650 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.412 local terms energy: -162.244808 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.436211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.436211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578970 (E_RNA) where: Base-Base interactions energy: -446.560 where: short stacking energy: -175.550 Base-Backbone interact. energy: -0.002 local terms energy: -161.016856 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.937 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: 411 Temperature: 1.000000 Total energy: -594.110727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232318 (E_RNA) where: Base-Base interactions energy: -441.781 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.002 local terms energy: -152.450209 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -585.418843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749683 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.004 local terms energy: -159.644963 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -582.406714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742744 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.003 local terms energy: -157.040631 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.832 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -564.670898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965814 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.001 local terms energy: -138.326510 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -580.704733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144160 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.002 local terms energy: -149.344028 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -558.708215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.852955 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.002 local terms energy: -145.531422 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -532.553093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.553093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.951240 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.005 local terms energy: -135.958073 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -44.177 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: 411 Temperature: 1.350000 Total energy: -538.869456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262847 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.004 local terms energy: -130.444206 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -44.305 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: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -605.228455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488760 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -173.266 Base-Backbone interact. energy: 0.016 local terms energy: -164.129851 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -604.196853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712452 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.002 local terms energy: -167.292017 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.226103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761443 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.002 local terms energy: -156.484584 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -586.138929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.212026 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.001 local terms energy: -145.199190 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -25.347 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -582.554355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680158 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.001 local terms energy: -154.089064 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.477 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: 412 Temperature: 1.150000 Total energy: -575.629883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.629883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.096794 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.010 local terms energy: -149.261677 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -563.117726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.117726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651498 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.001 local terms energy: -137.394604 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -562.236145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524434 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.001 local terms energy: -149.557733 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -559.710850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.710850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781652 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.001 local terms energy: -144.841942 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.472 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -519.714277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.112469 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -147.693 Base-Backbone interact. energy: 0.914 local terms energy: -122.848213 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.929776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.929776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.373554 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.001 local terms energy: -167.591960 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -598.807112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.807112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.978133 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.003 local terms energy: -159.676063 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -52.084 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.215770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516294 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.003 local terms energy: -164.628191 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -595.502406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743239 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.002 local terms energy: -156.593201 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.295 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -589.725362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.868241 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.018 local terms energy: -148.110528 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.431 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -575.535656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808690 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.006 local terms energy: -154.095571 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -26.700 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: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.360391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161029 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.006 local terms energy: -152.514395 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -562.081881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.081881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608035 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.548 local terms energy: -142.639379 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -554.190793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.190793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951063 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -160.746 Base-Backbone interact. energy: 0.201 local terms energy: -142.466938 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -46.746 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -529.640875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.640875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420835 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.050 local terms energy: -124.373927 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -610.068606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.068606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255550 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.000 local terms energy: -165.832516 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.149 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -608.549180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.549180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577318 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.291 local terms energy: -167.247109 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -597.986745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323501 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.285536 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -586.391333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599865 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.000 local terms energy: -154.125372 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -46.145 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -587.840511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136747 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.007 local terms energy: -153.731890 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.104 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -573.695758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.695758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062866 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.002 local terms energy: -158.337454 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -565.733915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.078425 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.006 local terms energy: -141.801800 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -52.075 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: 414 Temperature: 1.250000 Total energy: -569.335565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.641506 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.005 local terms energy: -140.201443 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -549.818174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.412057 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -163.990 Base-Backbone interact. energy: 1.948 local terms energy: -135.845990 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -45.798 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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -527.918715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306263 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.253 local terms energy: -127.349853 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -619.287908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.287908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.545353 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.001 local terms energy: -169.325179 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.081 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -611.493905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.493905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.758541 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.321 local terms energy: -165.316233 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.606 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -601.548928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.548928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.741308 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.122 local terms energy: -159.789353 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.303 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -585.919879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228410 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.157 local terms energy: -155.464266 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -586.571561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788485 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.001 local terms energy: -152.912696 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -51.661 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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -564.171428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.171428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619963 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.001 local terms energy: -144.063218 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -571.521033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800935 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.240 local terms energy: -145.351607 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.450 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: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -557.746034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.746034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068800 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.576 local terms energy: -143.061656 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -47.148 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: 415 Temperature: 1.300000 Total energy: -541.469816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078457 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.006 local terms energy: -132.521258 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -526.645683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.645683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.777286 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.168 local terms energy: -133.284816 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -603.788839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.788839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099372 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.289033 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -600.573371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808314 (E_RNA) where: Base-Base interactions energy: -444.950 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.000 local terms energy: -155.857406 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -599.085787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.261131 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.002 local terms energy: -162.359590 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -594.781025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942043 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.001 local terms energy: -162.508572 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -588.331177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.331177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983515 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.577 local terms energy: -157.890799 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.861 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: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -580.048568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444752 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.002 local terms energy: -156.705928 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -570.002264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118078 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.002 local terms energy: -140.280035 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -573.551663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369298 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.001 local terms energy: -150.617056 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -554.567638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.567638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937869 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -154.935 Base-Backbone interact. energy: 0.873 local terms energy: -144.719568 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -514.049990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.326802 (E_RNA) where: Base-Base interactions energy: -392.575 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.019 local terms energy: -121.732903 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -609.830939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.830939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.923176 (E_RNA) where: Base-Base interactions energy: -446.735 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.002 local terms energy: -163.186372 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -598.173791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351497 (E_RNA) where: Base-Base interactions energy: -450.629 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.001 local terms energy: -147.721821 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.299 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: 417 Temperature: 1.000000 Total energy: -609.179803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.381190 (E_RNA) where: Base-Base interactions energy: -446.744 where: short stacking energy: -177.373 Base-Backbone interact. energy: -0.002 local terms energy: -162.635679 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -596.947140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.213755 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.001 local terms energy: -165.865854 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -580.900132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003959 (E_RNA) where: Base-Base interactions energy: -429.903 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.444 local terms energy: -150.656646 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -570.634925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806344 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.001 local terms energy: -139.133552 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.830 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: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -572.611536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.611536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251117 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.005 local terms energy: -159.041959 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -559.587285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.587285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.812374 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.037 local terms energy: -145.245066 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.918 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -552.003126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324215 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.028 local terms energy: -142.110135 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -49.619 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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -531.505246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.395201 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.024 local terms energy: -139.856301 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -613.976745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.976745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.155617 (E_RNA) where: Base-Base interactions energy: -448.389 where: short stacking energy: -174.983 Base-Backbone interact. energy: -0.279 local terms energy: -165.487231 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -50.180 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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.395029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.509362 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.002 local terms energy: -168.569709 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -605.016051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536546 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.001 local terms energy: -170.297016 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.603 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -584.493920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.493920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810485 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.002 local terms energy: -150.164904 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -581.562935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.737193 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.005 local terms energy: -149.766295 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -573.339140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.339140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783927 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.123 local terms energy: -147.105604 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -49.957 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: 418 Temperature: 1.200000 Total energy: -572.759112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119052 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.006 local terms energy: -153.064356 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -547.538368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807700 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -132.205081 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -543.794092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.986186 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.072 local terms energy: -128.851007 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -558.421196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763464 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.002 local terms energy: -140.299316 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -48.659 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -609.742198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.742198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.230561 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.000 local terms energy: -172.428328 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -603.315643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399804 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -161.731718 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -594.453890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787834 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.854 local terms energy: -164.482051 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -51.672 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: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -594.744884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849111 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -154.799725 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.371 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -583.831639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982514 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.012 local terms energy: -147.069555 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.641 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -579.181865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261413 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.001 local terms energy: -154.495704 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -51.796 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -567.541400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729126 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.002 local terms energy: -140.676955 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -552.857991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.246640 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.247 local terms energy: -138.798798 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.026 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -552.775255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953971 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.001 local terms energy: -141.108923 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.353 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: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -555.846929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.846929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.236622 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.005 local terms energy: -137.345513 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -602.430779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.430779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847140 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.002 local terms energy: -164.923333 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -607.726348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.726348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799897 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.003 local terms energy: -167.062271 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -598.893410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.893410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203340 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.165 local terms energy: -154.344734 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -583.265020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.265020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451109 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.001 local terms energy: -156.943610 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -583.310691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.310691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451902 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.001 local terms energy: -151.576765 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -580.226809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342933 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.031 local terms energy: -145.929571 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.325 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -568.023835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587831 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.756 local terms energy: -146.715388 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -542.691981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620921 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.021 local terms energy: -131.006085 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -559.449613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572983 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.006 local terms energy: -143.210384 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -535.693714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.693714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.342457 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.293 local terms energy: -112.858700 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -47.113 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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.710751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.710751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979957 (E_RNA) where: Base-Base interactions energy: -447.104 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.002 local terms energy: -160.873178 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.837 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: 421 Temperature: 0.950000 Total energy: -604.579023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.579023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857004 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.005 local terms energy: -163.973029 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -52.264 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -600.534489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.676460 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -163.719869 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -47.848 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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -585.372350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.372350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467901 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.002 local terms energy: -162.454246 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -581.229785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481880 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.003 local terms energy: -159.317077 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.270 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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -574.401573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061328 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.019 local terms energy: -150.172848 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -565.462704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.462704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837813 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.009 local terms energy: -149.026657 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -48.717 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -566.696602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.696602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054614 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.003 local terms energy: -148.356361 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -51.425 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -546.414754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.414754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860684 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.307 local terms energy: -140.280774 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -46.750 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: 421 Temperature: 1.350000 Total energy: -552.095885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853747 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.002 local terms energy: -138.899045 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -615.885202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.885202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.016305 (E_RNA) where: Base-Base interactions energy: -452.168 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.000 local terms energy: -163.847879 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.131 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: 422 Temperature: 0.950000 Total energy: -597.649254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880114 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.001 local terms energy: -159.341282 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -603.174798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279934 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.157 local terms energy: -161.124026 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -592.193567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.193567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496171 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.043 local terms energy: -153.649034 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -578.118922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.118922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327396 (E_RNA) where: Base-Base interactions energy: -421.733 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.002 local terms energy: -157.013830 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -573.496830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.496830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665337 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.049 local terms energy: -160.178929 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.608 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -572.150539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.256956 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.012 local terms energy: -146.654255 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -47.647 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -562.140530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.140530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762356 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.002 local terms energy: -138.885583 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -46.344 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -548.186534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619856 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.000 local terms energy: -148.802815 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -537.799952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.799952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117440 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.020 local terms energy: -133.788321 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -46.080 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: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -611.651827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.765503 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.001 local terms energy: -165.405994 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -600.954887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.954887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195085 (E_RNA) where: Base-Base interactions energy: -436.737 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.001 local terms energy: -164.457068 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -603.149254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381208 (E_RNA) where: Base-Base interactions energy: -447.059 where: short stacking energy: -176.446 Base-Backbone interact. energy: -0.000 local terms energy: -156.321361 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -595.673816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816911 (E_RNA) where: Base-Base interactions energy: -437.032 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.007 local terms energy: -158.777680 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -586.576255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.686374 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.001 local terms energy: -155.091595 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -571.965270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168987 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.003 local terms energy: -158.549918 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -568.602048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652709 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.002 local terms energy: -141.632292 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -556.758455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899646 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.009 local terms energy: -136.350147 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -564.086152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402789 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.003 local terms energy: -143.319794 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -549.863546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168213 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.002 local terms energy: -134.381784 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -47.726 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -613.765366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.765366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780255 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -177.935 Base-Backbone interact. energy: -0.001 local terms energy: -164.946384 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -602.359683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.359683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.946524 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.239 local terms energy: -157.084842 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -600.419390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.560708 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.278 local terms energy: -163.253394 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.740 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: 424 Temperature: 1.050000 Total energy: -591.285810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.285810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293189 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.412 local terms energy: -167.261745 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -582.769800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967267 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.001 local terms energy: -159.428588 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.446 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -576.023092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332799 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.000 local terms energy: -152.705476 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.758 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: 424 Temperature: 1.200000 Total energy: -562.775802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914962 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.007 local terms energy: -151.329336 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -556.360415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874408 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.001 local terms energy: -131.794911 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -554.485807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.822367 (E_RNA) where: Base-Base interactions energy: -410.015 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.000 local terms energy: -144.806559 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -543.453178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703289 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -149.270 Base-Backbone interact. energy: 0.180 local terms energy: -133.909967 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -610.017617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.224770 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.001 local terms energy: -166.085271 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.681345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.681345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749458 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.042 local terms energy: -157.016938 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -600.380065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.380065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682116 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.007 local terms energy: -156.347082 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.356 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -593.636634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755321 (E_RNA) where: Base-Base interactions energy: -436.747 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.028 local terms energy: -156.980590 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.597 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: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -578.343106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.343106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.634342 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.009 local terms energy: -150.176599 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.454 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -587.289032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.289032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425269 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.001 local terms energy: -162.481303 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -570.942336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384820 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.001 local terms energy: -157.549772 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -565.971334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.971334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485135 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.003 local terms energy: -147.293340 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -558.981548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.981548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399769 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.016 local terms energy: -146.718994 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -544.507201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.507201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.993202 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.013 local terms energy: -128.301480 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -47.367 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -607.835416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.835416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.073207 (E_RNA) where: Base-Base interactions energy: -443.917 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.001 local terms energy: -164.155470 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -52.290 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -603.624787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841960 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -161.545707 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -598.259497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510591 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.000 local terms energy: -156.160739 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.277 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.057401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.057401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568220 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.002 local terms energy: -166.327202 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -577.695251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.695251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844631 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.193 local terms energy: -147.177703 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -578.667436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837923 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -154.399771 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.382 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: 426 Temperature: 1.200000 Total energy: -557.312592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723709 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.242 local terms energy: -142.228799 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -49.787 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: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -564.321825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.845380 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -145.108410 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.990 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -545.987357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.987357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247938 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.024 local terms energy: -138.459752 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -546.048973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453471 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.008 local terms energy: -137.183547 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -46.200 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.814942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289813 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.587 local terms energy: -163.669552 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -606.633712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.860640 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -161.992244 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.262 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -604.783227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.783227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.047727 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.280 local terms energy: -162.295549 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -51.359 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -587.755359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.755359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029863 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.290 local terms energy: -158.342562 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -591.877096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.877096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979056 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.279 local terms energy: -159.653821 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.706 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -580.067793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.365049 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.000 local terms energy: -155.582682 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.297 (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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -572.297174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.297174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.519333 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.025 local terms energy: -150.592529 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -560.207117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.207117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388617 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.011 local terms energy: -133.839659 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -47.102 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: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -562.461190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.461190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.618500 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.006 local terms energy: -139.137332 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -546.433261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.433261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718417 (E_RNA) where: Base-Base interactions energy: -413.929 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.051 local terms energy: -132.738628 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -604.908453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.908453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.116360 (E_RNA) where: Base-Base interactions energy: -450.429 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.166 local terms energy: -154.521989 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -600.052940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248180 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -159.583657 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -598.392516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633668 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.003 local terms energy: -163.018958 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -47.871 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: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -592.007374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176912 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -171.913 Base-Backbone interact. energy: 0.206 local terms energy: -152.817139 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -595.514817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645630 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.002 local terms energy: -154.580107 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -579.525605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724764 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.002 local terms energy: -149.736464 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -580.085816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279261 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.002 local terms energy: -150.007156 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -556.236877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.236877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497208 (E_RNA) where: Base-Base interactions energy: -410.046 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.001 local terms energy: -147.505259 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -549.948508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.948508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.317190 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.289 local terms energy: -139.636797 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -559.905901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285655 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.000 local terms energy: -144.158489 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -611.080314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.080314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167121 (E_RNA) where: Base-Base interactions energy: -444.513 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.002 local terms energy: -166.651834 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -608.314264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.314264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.379447 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.001 local terms energy: -164.643402 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -611.479812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.479812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.920784 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.014 local terms energy: -172.333561 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.093 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -594.645622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880248 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.385179 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -586.352002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.869551 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.123 local terms energy: -154.613073 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -583.262181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285391 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.223 local terms energy: -157.333224 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -578.619862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.619862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857209 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.284 local terms energy: -152.496370 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.277 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -565.878904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146272 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.001 local terms energy: -145.634213 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.989 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -545.613254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.934425 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.011 local terms energy: -141.200793 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -45.516 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: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -556.322642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565062 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.001 local terms energy: -144.158319 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.828 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -612.036082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.036082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.092449 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.001 local terms energy: -168.278172 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -614.933952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.933952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.058465 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.001 local terms energy: -168.690964 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -608.105741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.105741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.328813 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.001 local terms energy: -165.697961 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -52.189 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -593.800919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203169 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.004 local terms energy: -161.416818 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.102879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305028 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -157.110434 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -574.921279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066887 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.007 local terms energy: -148.597370 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -577.137870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.658565 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.000 local terms energy: -147.594120 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -569.874052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.874052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499521 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -156.331625 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -550.800320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.109149 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.001 local terms energy: -132.867822 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -555.724222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.381318 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.003 local terms energy: -141.218190 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -618.886407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.886407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.113058 (E_RNA) where: Base-Base interactions energy: -443.910 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.001 local terms energy: -175.202189 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -604.446513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.446513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592374 (E_RNA) where: Base-Base interactions energy: -447.194 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.239 local terms energy: -157.159133 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -607.389190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613268 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.000 local terms energy: -161.864228 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.083 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -598.399598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518974 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.000 local terms energy: -152.608908 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.219 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: 431 Temperature: 1.100000 Total energy: -580.869460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.869460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267122 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.122 local terms energy: -158.015059 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -592.644056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726064 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.123 local terms energy: -156.720436 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -577.792240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.792240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859819 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.019 local terms energy: -160.915577 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -571.956374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051426 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.002 local terms energy: -154.685974 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.286 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -551.817041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166760 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.001 local terms energy: -135.132396 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -558.302118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872770 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.001 local terms energy: -137.293267 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -611.886752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.886752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075581 (E_RNA) where: Base-Base interactions energy: -447.193 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.002 local terms energy: -164.880576 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -51.384 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -605.525417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.525417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651518 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.008 local terms energy: -165.896788 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.300 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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -598.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.276428 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.004 local terms energy: -168.769215 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.798 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -591.710473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965796 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.001 local terms energy: -160.555579 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.441 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: 432 Temperature: 1.100000 Total energy: -598.532538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833474 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.136 local terms energy: -161.938043 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -583.507815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080815 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.000 local terms energy: -160.903661 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -568.558321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698640 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.040 local terms energy: -148.198006 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -574.743142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.743142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852214 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.005 local terms energy: -148.545953 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -564.281839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785663 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.001 local terms energy: -148.009354 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -558.524396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.524396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.739750 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.001 local terms energy: -136.261443 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -46.701 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: 433 Temperature: 0.900000 Total energy: -609.093307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.093307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269987 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.001 local terms energy: -163.369642 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -51.453 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -600.948647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.948647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003129 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.042 local terms energy: -165.723683 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -600.346842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.844481 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.166 local terms energy: -166.146651 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.468 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -599.793808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958177 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.000 local terms energy: -160.982257 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -599.939882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.168906 (E_RNA) where: Base-Base interactions energy: -440.555 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.239 local terms energy: -159.375697 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -577.726043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185944 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.007 local terms energy: -153.359837 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -565.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.084872 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.002 local terms energy: -144.883827 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -565.802937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164884 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.001 local terms energy: -153.065770 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -50.195 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -558.463124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622656 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.001 local terms energy: -150.491282 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.160 (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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -552.662369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.867244 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.009 local terms energy: -135.298038 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.730518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.916194 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.593 local terms energy: -165.668964 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.513 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: 434 Temperature: 0.950000 Total energy: -598.789760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.789760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986058 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.307 local terms energy: -164.037330 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -599.450253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.450253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611706 (E_RNA) where: Base-Base interactions energy: -447.498 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.002 local terms energy: -152.111784 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -48.809 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -591.428586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699429 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.003 local terms energy: -156.080193 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -588.788542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920135 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.001 local terms energy: -158.019041 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.189 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: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -570.800401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930870 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.043 local terms energy: -148.801466 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -576.184308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.184308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393493 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.001 local terms energy: -152.868414 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -579.651634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.651634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003697 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.003 local terms energy: -154.816252 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -549.644852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.644852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230449 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.002 local terms energy: -146.498471 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -553.798745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.308155 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.123 local terms energy: -136.823272 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -609.023810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.238268 (E_RNA) where: Base-Base interactions energy: -446.157 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.001 local terms energy: -163.080525 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.516 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -608.700821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.700821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.701266 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.002 local terms energy: -164.628154 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -591.140312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225687 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.001 local terms energy: -157.849248 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -591.179133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.179133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489614 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.001 local terms energy: -156.281608 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -587.266197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485228 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.002 local terms energy: -155.466065 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -568.625453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701339 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.001 local terms energy: -144.019530 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -571.273208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.273208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.738004 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.001 local terms energy: -157.828496 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -560.635530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074495 (E_RNA) where: Base-Base interactions energy: -407.442 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.182 local terms energy: -153.450927 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -567.537920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039321 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.000 local terms energy: -149.738927 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -547.588722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.837568 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.015 local terms energy: -138.668507 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -602.408180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633128 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.003 local terms energy: -161.142715 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -602.125782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.125782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.256064 (E_RNA) where: Base-Base interactions energy: -447.718 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.001 local terms energy: -154.537187 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -51.603 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.284642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.284642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612260 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.252 local terms energy: -158.784649 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -46.758 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -601.148262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.148262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501424 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.156 local terms energy: -168.157808 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -587.202031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846937 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.001 local terms energy: -165.773707 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -578.885915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.885915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.077489 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.000 local terms energy: -140.571975 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -567.217804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484339 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.001 local terms energy: -157.673652 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -562.690502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172236 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.005 local terms energy: -149.674770 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.116 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: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -569.187897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.187897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.486329 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.002 local terms energy: -149.419388 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -544.967792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.740031 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.003 local terms energy: -145.493648 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.696 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -598.703589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061364 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.003 local terms energy: -159.989581 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -614.991586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.991586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.070517 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.000 local terms energy: -175.273188 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.507 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -594.871562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479591 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.000 local terms energy: -160.067084 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -592.900280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967972 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.001 local terms energy: -158.078804 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.776 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: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -582.585478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665424 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.002 local terms energy: -146.213768 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -566.877730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.877730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.389531 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.041 local terms energy: -149.185213 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -578.512465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704762 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.001 local terms energy: -147.935914 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -46.063 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -555.363698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.788420 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.020 local terms energy: -138.865854 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -559.162728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.320554 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.002 local terms energy: -145.379299 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -543.009904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.009904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066691 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.008 local terms energy: -137.069498 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -614.378284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.378284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.419884 (E_RNA) where: Base-Base interactions energy: -447.119 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.002 local terms energy: -167.298790 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -592.332857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737889 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.012 local terms energy: -161.590807 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -52.148 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -598.198951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.198951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305995 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.000 local terms energy: -155.640997 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -591.898867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048523 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.000 local terms energy: -150.129441 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -591.293865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.293865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462757 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.004 local terms energy: -159.455079 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.790 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -584.404065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.404065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.664031 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.000 local terms energy: -153.594705 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -566.713431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848492 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.000 local terms energy: -149.274648 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -547.716108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.716108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119531 (E_RNA) where: Base-Base interactions energy: -415.561 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.065 local terms energy: -132.749367 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -543.144189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.144189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625581 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.418 local terms energy: -134.603370 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.481 (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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -537.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.292330 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.001 local terms energy: -128.386478 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.638 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.816408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.816408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.029470 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.000 local terms energy: -162.781535 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.952 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -604.245720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344747 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.001 local terms energy: -166.656746 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -604.962384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.962384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.357544 (E_RNA) where: Base-Base interactions energy: -445.105 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.239 local terms energy: -160.013952 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.564 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -594.160667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.160667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489440 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.211 local terms energy: -160.343156 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -583.931552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.022656 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.002 local terms energy: -156.595482 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -579.181293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.405690 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.000 local terms energy: -151.495129 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -579.681394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.681394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.853993 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.001 local terms energy: -149.341122 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.809 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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -559.586933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.586933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823573 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.007 local terms energy: -148.060707 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -535.214743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420789 (E_RNA) where: Base-Base interactions energy: -394.349 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.004 local terms energy: -141.067371 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -543.433354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620004 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.001 local terms energy: -144.144911 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.609 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -612.525735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.525735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841168 (E_RNA) where: Base-Base interactions energy: -447.157 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.000 local terms energy: -165.683541 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -600.200309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417639 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.157 local terms energy: -159.560314 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -605.987138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.987138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590448 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.002 local terms energy: -163.861600 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -53.759 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: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -596.896220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990050 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.636 local terms energy: -160.281920 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.539 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -584.764576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070480 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.000 local terms energy: -161.132793 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -560.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408620 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.004 local terms energy: -156.431646 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.517 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: 440 Temperature: 1.200000 Total energy: -570.842262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236652 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.005 local terms energy: -145.489141 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -568.400586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587075 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.003 local terms energy: -148.910624 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -548.029508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128180 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.456 local terms energy: -143.019401 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -533.744094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.744094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.946201 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.002 local terms energy: -133.583255 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.743690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.743690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900899 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -166.404263 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -52.145 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -606.970407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.970407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134425 (E_RNA) where: Base-Base interactions energy: -447.085 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.001 local terms energy: -160.048925 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.820624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.820624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.193879 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.008 local terms energy: -161.237272 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.565 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -594.798743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965558 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.054 local terms energy: -165.965637 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.167 (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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -595.357243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553374 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -167.841864 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -585.284646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.284646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553128 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.003 local terms energy: -155.769505 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.913 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: 441 Temperature: 1.200000 Total energy: -577.697562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211084 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.002 local terms energy: -149.777912 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -48.250 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -562.876860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200203 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.015 local terms energy: -153.425459 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -49.370 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -564.921045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.132155 (E_RNA) where: Base-Base interactions energy: -419.533 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.122 local terms energy: -145.477024 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.164 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -536.404471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.404471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.701238 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -151.774 Base-Backbone interact. energy: 0.476 local terms energy: -131.199142 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -607.860568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.026498 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.001 local terms energy: -165.548777 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.977 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -610.327866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.327866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475004 (E_RNA) where: Base-Base interactions energy: -444.404 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -166.070354 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -52.273 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -597.327391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.327391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.376281 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.001 local terms energy: -157.416168 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -51.475 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -591.430218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550030 (E_RNA) where: Base-Base interactions energy: -435.919 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.123 local terms energy: -155.508194 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.271 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -581.843081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.080445 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.015 local terms energy: -154.104468 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -578.162218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.162218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542757 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.048 local terms energy: -145.265846 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -560.494446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987492 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.001 local terms energy: -151.616886 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -551.396221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.396221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913251 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.002 local terms energy: -140.876718 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -49.909 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -563.639971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140372 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.043 local terms energy: -152.473551 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.574 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: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -548.204939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.204939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.402473 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.006 local terms energy: -127.083125 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.493355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.493355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.840744 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.001 local terms energy: -162.591209 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.914880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023273 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.001 local terms energy: -164.781328 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.225 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: 443 Temperature: 1.000000 Total energy: -600.743801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.810512 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.003 local terms energy: -168.303922 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -593.485975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812017 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.050 local terms energy: -157.362110 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -581.781755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.781755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018359 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.184 local terms energy: -156.470139 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -576.108242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.335243 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.002 local terms energy: -154.131182 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -557.589032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808005 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.002 local terms energy: -141.430222 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -45.669 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: 443 Temperature: 1.250000 Total energy: -547.034120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327761 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.029 local terms energy: -142.379152 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -48.362 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -570.674243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809705 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.001 local terms energy: -148.829596 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.153 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -540.538647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.853274 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.033 local terms energy: -137.712104 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.885 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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -610.460420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658110 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -174.288 Base-Backbone interact. energy: -0.001 local terms energy: -166.571713 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.064464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627425 (E_RNA) where: Base-Base interactions energy: -449.012 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.001 local terms energy: -156.614526 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.652069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913230 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.486 local terms energy: -159.106485 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -51.571 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -596.615287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935764 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.001 local terms energy: -157.678904 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -602.445525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.445525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.721573 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.001 local terms energy: -158.788587 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.209 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -578.990381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.990381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850731 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.041 local terms energy: -160.991765 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -556.054584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.054584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808031 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.300 local terms energy: -146.966133 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -551.799666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.799666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.254255 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.280 local terms energy: -141.210568 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -543.964110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279936 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.005 local terms energy: -143.888001 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -552.771335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.771335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388099 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.022 local terms energy: -144.868875 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -596.164678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.495901 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.002 local terms energy: -158.635083 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.450 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -609.570504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.887044 (E_RNA) where: Base-Base interactions energy: -447.293 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.001 local terms energy: -162.593299 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -593.273748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534414 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.000 local terms energy: -158.071917 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.995 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -595.963481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.963481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174711 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.001 local terms energy: -156.234117 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -580.248686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.248686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.490202 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.042 local terms energy: -150.845679 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -593.235155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727540 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.018 local terms energy: -159.343428 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -562.725266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906972 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.004 local terms energy: -155.245933 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -46.926 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -537.069411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644261 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.009 local terms energy: -136.473605 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -560.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006231 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.002 local terms energy: -138.658664 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -549.051503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.051503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.396092 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.254 local terms energy: -147.149817 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -47.864 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -604.881224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.881224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.067457 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.002 local terms energy: -163.328628 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -51.529 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: 446 Temperature: 0.950000 Total energy: -592.098261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320961 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.041 local terms energy: -155.482575 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -47.951 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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -601.430063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550263 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.290 local terms energy: -166.598313 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -51.875 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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -589.541087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.541087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045807 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.012 local terms energy: -158.527705 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.257 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -586.389555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.389555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616982 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -168.238 Base-Backbone interact. energy: 0.484 local terms energy: -155.736539 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -586.346741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906925 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.163 local terms energy: -156.786897 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -559.038558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157696 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.245 local terms energy: -143.575848 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -537.205318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.205318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.599684 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -147.284 Base-Backbone interact. energy: -0.286 local terms energy: -136.274607 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -47.638 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -559.640073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743372 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.535 local terms energy: -148.978878 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.845 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -561.868628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.597176 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.053 local terms energy: -154.145023 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -608.263792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.263792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660976 (E_RNA) where: Base-Base interactions energy: -444.890 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.006 local terms energy: -163.765368 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -608.787875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.787875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053214 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.001 local terms energy: -165.151755 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -594.708893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755353 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.001 local terms energy: -156.729525 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -590.555889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940808 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.027 local terms energy: -158.734884 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.704 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -579.590026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830478 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.010 local terms energy: -146.446162 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -49.307 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -574.960169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177726 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.280 local terms energy: -155.889014 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.789 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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -577.361440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562744 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.005 local terms energy: -155.656913 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -554.064271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358610 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.002 local terms energy: -134.284527 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -47.597 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -539.188256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.680147 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.007 local terms energy: -143.203034 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -46.217 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -545.525445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.525445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675738 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.232 local terms energy: -133.381007 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -614.924966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.924966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.109763 (E_RNA) where: Base-Base interactions energy: -445.231 where: short stacking energy: -173.709 Base-Backbone interact. energy: 0.329 local terms energy: -170.928452 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -607.501065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785371 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.001 local terms energy: -171.350253 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -591.385836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.722200 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.002 local terms energy: -156.906203 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.220 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -587.783017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180052 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.002 local terms energy: -153.846319 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.179 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -584.714274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.885368 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.006 local terms energy: -150.372765 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -45.460 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -584.036583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.036583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189273 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.001 local terms energy: -144.241183 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -576.367941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.367941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020497 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.008 local terms energy: -154.356412 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -564.622544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761396 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.697 local terms energy: -140.514060 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -554.617528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.617528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.841422 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.013 local terms energy: -137.458132 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -45.560 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -546.982489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.982489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479644 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.281 local terms energy: -136.790160 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -47.825 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: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -609.805379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.805379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.954778 (E_RNA) where: Base-Base interactions energy: -443.679 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -166.275029 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.778 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -603.362544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.362544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.451487 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -165.346003 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.755 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -603.674907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.674907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005667 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.000 local terms energy: -166.362808 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.597 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -591.764808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912814 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.001 local terms energy: -161.930985 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.758 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: 449 Temperature: 1.100000 Total energy: -571.787926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941136 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.001 local terms energy: -151.203521 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -583.661137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014033 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.001 local terms energy: -146.897910 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -572.838141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.838141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.384453 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.003 local terms energy: -143.230168 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.885 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: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -558.698355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.391470 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.073 local terms energy: -151.470692 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.951 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -558.243425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489651 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.001 local terms energy: -146.667166 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.194 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -533.187089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.187089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538976 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -142.290 Base-Backbone interact. energy: -0.001 local terms energy: -140.993747 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -608.539737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.539737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685311 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.238 local terms energy: -166.160756 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -615.597647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.597647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.801485 (E_RNA) where: Base-Base interactions energy: -446.793 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.001 local terms energy: -169.407279 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -600.004100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167943 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.000 local terms energy: -155.964519 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.662 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -588.598567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.896504 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.001 local terms energy: -162.923282 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -574.567307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639043 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.003 local terms energy: -150.891313 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -571.573128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020882 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.003 local terms energy: -144.166872 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -570.627165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.916880 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.092 local terms energy: -147.500355 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -573.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430319 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.011 local terms energy: -150.231948 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -47.831 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -558.099784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267722 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.000 local terms energy: -139.758943 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -48.167 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -540.709376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.709376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477153 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.521 local terms energy: -130.779400 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -45.049 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.621234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.621234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919059 (E_RNA) where: Base-Base interactions energy: -448.619 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.002 local terms energy: -156.297495 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -606.670802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976346 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.000 local terms energy: -162.563083 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -600.547337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783815 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -169.049869 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.500 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -582.620974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.815809 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.000 local terms energy: -146.551749 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -588.228441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373301 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.001 local terms energy: -163.053687 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -570.925343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184170 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.014 local terms energy: -153.797699 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -565.516609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886510 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.001 local terms energy: -142.889992 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -47.645 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -563.179185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.179185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543831 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.013 local terms energy: -142.538611 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -570.796175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991575 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.158 local terms energy: -138.540435 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -540.584823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.990252 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.001 local terms energy: -128.067498 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -613.899195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.899195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.241268 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.003 local terms energy: -169.207222 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -604.900698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.192001 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.001 local terms energy: -167.067680 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -49.878 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -589.987996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.987996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100091 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.120 local terms energy: -157.804948 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -584.580427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.764708 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.002 local terms energy: -153.835147 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -579.466274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680650 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.013 local terms energy: -145.800860 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -576.647708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939844 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.592 local terms energy: -153.491075 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -51.835 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -564.750448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278633 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.017 local terms energy: -148.737652 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -573.741503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.741503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840746 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.005 local terms energy: -154.844954 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.247 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: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -556.948899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129392 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.001 local terms energy: -142.367277 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -546.866003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352961 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.002 local terms energy: -138.139782 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.025 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -616.904083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.904083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.287652 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.122 local terms energy: -170.529980 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -604.676141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.676141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755552 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.575 local terms energy: -158.890056 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -590.620592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.135934 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.124 local terms energy: -165.006590 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -51.436 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: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -586.791506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058556 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.291 local terms energy: -157.157478 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -582.408469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599491 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.001 local terms energy: -156.370565 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.502 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -584.531432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.531432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055437 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.046 local terms energy: -160.253073 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -584.496992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005620 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.399670 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.594 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -562.905441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.905441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211927 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.043 local terms energy: -138.784930 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -554.200520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402197 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.006 local terms energy: -136.613361 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -48.346 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -538.073857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.468400 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.001 local terms energy: -132.262778 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -45.767 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -613.045131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.045131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.235969 (E_RNA) where: Base-Base interactions energy: -447.747 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.005 local terms energy: -165.484244 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -596.452975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590118 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.001 local terms energy: -152.986517 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -592.680923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052156 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.000 local terms energy: -167.662197 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -589.994636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197937 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.322 local terms energy: -159.916124 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -593.743024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.743024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068683 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.001 local terms energy: -157.420613 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -569.157276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460094 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -135.352102 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -568.448856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835862 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.239 local terms energy: -146.057489 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -569.270215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787888 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.002 local terms energy: -149.617018 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -559.642490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071667 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.504 local terms energy: -141.523464 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -49.106 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: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -539.396051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.396051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707979 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.005 local terms energy: -131.134404 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -614.873056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.873056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.946892 (E_RNA) where: Base-Base interactions energy: -440.347 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.000 local terms energy: -174.787160 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -607.530883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.530883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.865832 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.001 local terms energy: -171.133159 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.761 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: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -590.429685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494514 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.042 local terms energy: -159.516396 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.302 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -596.290661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.290661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.638798 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.002 local terms energy: -159.848005 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -579.921058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.921058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.125037 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.004 local terms energy: -152.078633 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -577.326401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564743 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.001 local terms energy: -151.712114 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -48.437 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -562.121998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702199 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.001 local terms energy: -143.977439 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -566.930470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.140089 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.000 local terms energy: -143.630477 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -567.322764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637862 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.003 local terms energy: -140.242619 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -565.415433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046335 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.004 local terms energy: -147.120612 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -606.982411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.234212 (E_RNA) where: Base-Base interactions energy: -444.041 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.003 local terms energy: -163.878484 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.252 (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: 456 Temperature: 0.950000 Total energy: -613.082810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.384239 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.000 local terms energy: -171.221369 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -604.575724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791169 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.211 local terms energy: -167.220644 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.686 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -586.580982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767982 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.124 local terms energy: -154.485400 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -586.829540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128892 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -151.018076 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -570.826387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173209 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.003 local terms energy: -148.842670 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -574.371680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673624 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.003 local terms energy: -146.423474 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -561.598227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.598227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046340 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.292 local terms energy: -142.111601 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -50.054 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -569.588250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.074340 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.005 local terms energy: -152.255273 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -550.541724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.541724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266661 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.003 local terms energy: -138.668741 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -613.065881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.065881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.421736 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.004 local terms energy: -164.834739 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -609.721479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888701 (E_RNA) where: Base-Base interactions energy: -444.155 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.044 local terms energy: -166.251158 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.167 (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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -595.197171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.197171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457690 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -157.316875 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -51.740 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -593.972042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.972042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.813702 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.240 local terms energy: -159.453383 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -579.228344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398956 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.008 local terms energy: -153.120851 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -50.394 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -582.026502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.026502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.660908 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.122 local terms energy: -153.661858 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -563.603931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.603931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723781 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.001 local terms energy: -147.791054 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -558.833558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.133367 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.002 local terms energy: -145.742704 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -551.865504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.865504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277612 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.164 local terms energy: -131.384077 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -48.461 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -545.327254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.019121 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.006 local terms energy: -133.800766 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -611.631821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.631821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.290425 (E_RNA) where: Base-Base interactions energy: -445.037 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.122 local terms energy: -168.614031 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -603.873336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.268450 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.003 local terms energy: -167.478489 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -596.552073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867171 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.002 local terms energy: -163.122959 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.463 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -589.909124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114353 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -167.973 Base-Backbone interact. energy: 0.328 local terms energy: -155.806403 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.960 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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -593.916172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997399 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.006 local terms energy: -160.303296 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.794823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133322 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.158 local terms energy: -138.100926 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -583.672074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109127 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.008 local terms energy: -158.945227 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -549.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.359318 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.052 local terms energy: -148.091195 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.710 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: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -559.606485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044876 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.001 local terms energy: -136.189288 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -542.951420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361495 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.002 local terms energy: -141.509044 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -608.753233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838708 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.001 local terms energy: -166.805053 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -607.853941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055477 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.001 local terms energy: -166.777654 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -51.417 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: 459 Temperature: 1.000000 Total energy: -606.566781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.838350 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.000 local terms energy: -170.740546 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -581.566347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.566347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811783 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -167.147 Base-Backbone interact. energy: 0.684 local terms energy: -153.573135 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.184 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -590.775033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858789 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.003 local terms energy: -155.958240 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.015 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: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -574.414319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988651 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.042 local terms energy: -158.620324 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -567.336148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.336148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710147 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.003 local terms energy: -137.927791 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -560.704033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165425 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -142.517689 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -553.969166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.969166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526472 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.003 local terms energy: -137.137489 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -539.637105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081560 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.158 local terms energy: -138.521406 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.236 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -606.622809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.622809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290200 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.001 local terms energy: -162.408789 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.019 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -609.635691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.635691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.743615 (E_RNA) where: Base-Base interactions energy: -446.350 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.126 local terms energy: -163.700743 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -589.246188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507913 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.526 local terms energy: -161.236851 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -577.009431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135831 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.002 local terms energy: -148.513200 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -46.573 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -583.851488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388015 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.002 local terms energy: -159.176973 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -572.874086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663325 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.004 local terms energy: -153.977437 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -572.298136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.298136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990188 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.007 local terms energy: -142.198628 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.199 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -553.995685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371306 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.005 local terms energy: -144.836948 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -47.496 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: 460 Temperature: 1.300000 Total energy: -551.125384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.513683 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.081 local terms energy: -142.006730 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.000 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: 460 Temperature: 1.350000 Total energy: -538.236574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.109530 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.002 local terms energy: -132.387404 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -612.824199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.012579 (E_RNA) where: Base-Base interactions energy: -448.901 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.003 local terms energy: -164.886458 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -603.689893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.689893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094240 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.007 local terms energy: -161.993819 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -50.183 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -601.700549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.856356 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.002 local terms energy: -163.033067 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -592.424070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.682634 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -158.076521 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -590.241879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399729 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.001 local terms energy: -160.121056 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -574.515743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.733254 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -152.445624 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -48.649 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -570.306392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588030 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.005 local terms energy: -140.498780 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -552.457688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666171 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.003 local terms energy: -148.411987 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -45.908 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -556.346591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.137896 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.017 local terms energy: -134.799744 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -551.735546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.735546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030029 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.007 local terms energy: -139.145938 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.087498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.323085 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -169.214 Base-Backbone interact. energy: 0.630 local terms energy: -165.308868 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -596.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010075 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.001 local terms energy: -160.243332 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -592.607663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.973743 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.000 local terms energy: -156.160312 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -588.723768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841760 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.012 local terms energy: -157.887962 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -577.666366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.666366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.805023 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.041 local terms energy: -153.988403 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.354 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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -569.247698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.247698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336745 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.002 local terms energy: -142.714385 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.646 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: 462 Temperature: 1.200000 Total energy: -568.527881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198439 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.000 local terms energy: -149.548432 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -561.318394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.318394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644083 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.009 local terms energy: -134.195632 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -46.116 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -550.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284494 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.005 local terms energy: -129.172985 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -543.312219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623345 (E_RNA) where: Base-Base interactions energy: -410.805 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.001 local terms energy: -132.817562 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -604.126495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.126495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508100 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.004 local terms energy: -163.609827 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.451211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.451211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685025 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.294 local terms energy: -155.096967 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.593 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -592.631634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065827 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.002 local terms energy: -155.571192 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.639 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -584.334640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.334640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676957 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.001 local terms energy: -147.306866 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -48.907 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: 463 Temperature: 1.100000 Total energy: -583.069041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.019624 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.360 local terms energy: -163.126688 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -572.357482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709200 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.002 local terms energy: -144.409777 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -49.642 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -568.025324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403785 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.010 local terms energy: -154.678429 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -561.251497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.496236 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.589 local terms energy: -147.853801 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -544.856288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.187828 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.002 local terms energy: -139.600087 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -47.693 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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -541.510460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.510460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.335092 (E_RNA) where: Base-Base interactions energy: -404.035 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.002 local terms energy: -138.559376 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.107414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.230457 (E_RNA) where: Base-Base interactions energy: -452.787 where: short stacking energy: -176.706 Base-Backbone interact. energy: -0.008 local terms energy: -158.173634 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -600.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974226 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -166.091 Base-Backbone interact. energy: 0.213 local terms energy: -160.763755 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -598.393086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.393086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547921 (E_RNA) where: Base-Base interactions energy: -449.433 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.001 local terms energy: -149.113896 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -48.597 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -594.364412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.364412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804750 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.043 local terms energy: -164.214527 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -580.329613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450382 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.001 local terms energy: -151.140326 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -572.093219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.093219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266542 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.042 local terms energy: -148.996204 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.636 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -562.064218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.331920 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.425 local terms energy: -146.641616 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.729 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -566.094393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416831 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.087 local terms energy: -142.609115 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -558.392606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639249 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.002 local terms energy: -142.147193 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -542.478261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844076 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.002 local terms energy: -139.753215 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -609.899296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.899296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134251 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.173 local terms energy: -164.956989 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -597.748027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800023 (E_RNA) where: Base-Base interactions energy: -444.286 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.005 local terms energy: -153.509751 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -592.799849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002863 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.001 local terms energy: -155.317617 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -582.650391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301489 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.289 local terms energy: -152.198484 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -598.537947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571490 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.002 local terms energy: -158.130487 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -579.770953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.770953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590733 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.001 local terms energy: -150.444163 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -567.377348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693688 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.001 local terms energy: -147.804418 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -566.492680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062608 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.588 local terms energy: -149.085524 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.586 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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -542.807563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.807563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518453 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.240 local terms energy: -139.016686 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -543.173177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.173177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.781923 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.124 local terms energy: -130.941363 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.250 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.780341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.780341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818645 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -176.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.051013 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -603.984354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.984354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054089 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -169.068 Base-Backbone interact. energy: 0.046 local terms energy: -169.892677 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -50.596 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -591.059797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.059797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.118571 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.006 local terms energy: -157.044713 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.132 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -584.427427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521168 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.125 local terms energy: -149.240389 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -51.207 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -588.685791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.996926 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -159.207205 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -582.415050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.415050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778267 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.000 local terms energy: -157.371572 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.146 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: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -571.847461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310751 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.161 local terms energy: -148.696688 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -555.674084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.674084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190731 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.000 local terms energy: -147.480235 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.186 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: 466 Temperature: 1.300000 Total energy: -545.070924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.070924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496803 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.003 local terms energy: -130.371746 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -541.474895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.474895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732289 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.003 local terms energy: -132.423194 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -44.549 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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -601.257075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.348315 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.002 local terms energy: -163.415575 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.281 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -595.057349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.550257 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.591 local terms energy: -161.429988 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -600.662746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801911 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.580 local terms energy: -163.223511 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.228 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: 467 Temperature: 1.050000 Total energy: -595.005799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087586 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.002 local terms energy: -163.101272 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.427 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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -596.819023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.819023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867140 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.000 local terms energy: -159.865976 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -583.831850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221087 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.000 local terms energy: -157.929082 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -569.403635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064350 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.006 local terms energy: -148.064270 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -556.758426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.758426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.865269 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.041 local terms energy: -140.594008 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -546.173898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.173898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.839278 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.001 local terms energy: -140.395471 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -560.358654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792028 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.001 local terms energy: -145.551386 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.726451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.726451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861425 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.001 local terms energy: -161.394807 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -599.568994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.568994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772329 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -171.292 Base-Backbone interact. energy: 1.995 local terms energy: -164.775387 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -597.330052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723923 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.002 local terms energy: -163.954249 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -598.969094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143638 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.754349 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -588.136207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.136207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546032 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.000 local terms energy: -156.041138 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.802 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -573.250176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.250176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299935 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -160.765 Base-Backbone interact. energy: 0.397 local terms energy: -146.693383 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.729 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: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -562.993065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.993065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666191 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.001 local terms energy: -149.915687 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.350 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: 468 Temperature: 1.250000 Total energy: -565.882064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289738 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.174 local terms energy: -146.620979 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -546.682108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.682108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.830378 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.004 local terms energy: -142.492784 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -540.446499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.629906 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.002 local terms energy: -138.834501 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -45.942 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: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -607.671761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.671761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746761 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.005 local terms energy: -168.229899 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -608.005257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.005257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.269344 (E_RNA) where: Base-Base interactions energy: -445.134 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.001 local terms energy: -163.134157 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -605.238523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651283 (E_RNA) where: Base-Base interactions energy: -439.757 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.000 local terms energy: -165.894205 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -590.422915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.422915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606838 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -165.720 Base-Backbone interact. energy: 0.039 local terms energy: -157.219043 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.382 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -585.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089508 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.002 local terms energy: -155.856585 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -565.429769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783522 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.032 local terms energy: -142.228644 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -564.652484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938922 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.002 local terms energy: -145.053176 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -556.860235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.860235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257611 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.001 local terms energy: -143.854491 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.161 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -552.200953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361549 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.002 local terms energy: -133.499780 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -47.298 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -543.482823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.482823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558259 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.004 local terms energy: -134.668390 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.406 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -613.560722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.560722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.572562 (E_RNA) where: Base-Base interactions energy: -442.620 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.001 local terms energy: -170.952184 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -603.538444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818657 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.009 local terms energy: -160.571984 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -592.901181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237674 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.293 local terms energy: -159.816969 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -592.082331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.082331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468955 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.000 local terms energy: -157.133166 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -590.959225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.959225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102020 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -158.595386 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -576.911951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217016 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -145.159230 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -559.937804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304330 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.005 local terms energy: -153.264236 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -565.082025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.082025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235674 (E_RNA) where: Base-Base interactions energy: -417.911 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.001 local terms energy: -147.324239 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -545.911556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.243078 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.009 local terms energy: -136.252633 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -46.864 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -549.720233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962452 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.030 local terms energy: -141.093723 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -612.384684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.384684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639731 (E_RNA) where: Base-Base interactions energy: -447.815 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.001 local terms energy: -164.823127 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.514 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: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -604.011647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065920 (E_RNA) where: Base-Base interactions energy: -447.340 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.000 local terms energy: -156.725374 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -592.008128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515907 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.217 local terms energy: -159.241067 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.508 (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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -598.336226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477280 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.002 local terms energy: -158.503178 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -51.443 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -583.259334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.259334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485327 (E_RNA) where: Base-Base interactions energy: -438.803 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.077 local terms energy: -144.605941 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -570.116513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.420377 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.000 local terms energy: -150.238897 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.333 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: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -562.881178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.881178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098872 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.006 local terms energy: -142.325872 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -555.901699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.901699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315488 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.004 local terms energy: -136.925333 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.469 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -567.843029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.843029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098896 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.002 local terms energy: -148.503068 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.478 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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -537.920536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.920536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.282315 (E_RNA) where: Base-Base interactions energy: -396.893 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.015 local terms energy: -141.373859 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -604.385209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.385209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566144 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.000 local terms energy: -160.715661 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.239 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -602.158930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.158930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.352830 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.004 local terms energy: -163.910789 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -597.831410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.012050 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.001 local terms energy: -165.884784 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.172 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: 472 Temperature: 1.050000 Total energy: -592.910704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.910704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.144829 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -161.772928 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.492 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: 472 Temperature: 1.100000 Total energy: -580.697811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766903 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.239 local terms energy: -150.401409 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -47.349 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: 472 Temperature: 1.150000 Total energy: -588.009898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687089 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.003 local terms energy: -158.836002 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -565.179740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581989 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.001 local terms energy: -153.322350 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -553.235988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.235988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.631397 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.212 local terms energy: -144.037118 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -540.480784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.072985 (E_RNA) where: Base-Base interactions energy: -398.487 where: short stacking energy: -151.554 Base-Backbone interact. energy: 1.656 local terms energy: -144.242395 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -44.604 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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -551.219898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.219898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.473455 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.125 local terms energy: -136.534608 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -607.601692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822013 (E_RNA) where: Base-Base interactions energy: -447.868 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.002 local terms energy: -160.270782 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -611.890485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.146886 (E_RNA) where: Base-Base interactions energy: -442.531 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.001 local terms energy: -169.614758 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.845 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: 473 Temperature: 1.000000 Total energy: -599.936705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055462 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.001 local terms energy: -166.225185 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -586.760987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.760987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.886485 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.003 local terms energy: -147.335351 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -49.987 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: 473 Temperature: 1.100000 Total energy: -577.162688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.162688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265342 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -162.493 Base-Backbone interact. energy: 1.352 local terms energy: -150.547358 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -586.051747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207616 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.001 local terms energy: -160.123641 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -556.384980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543958 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.036 local terms energy: -142.557582 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -559.393285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603059 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.001 local terms energy: -148.183850 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -552.830084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942080 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.003 local terms energy: -140.998530 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -49.493 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -557.675400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272051 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.001 local terms energy: -154.000477 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -606.910202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.910202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015335 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.003 local terms energy: -165.502027 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -606.235189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.235189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.291063 (E_RNA) where: Base-Base interactions energy: -444.705 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.001 local terms energy: -161.584419 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -580.535316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653242 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -148.597119 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.832 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -598.396519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501116 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.343011 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.721 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -584.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.284196 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.002 local terms energy: -158.801731 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -583.384239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105302 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.000 local terms energy: -161.554234 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -573.986950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313490 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.002 local terms energy: -153.658881 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -556.116230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.116230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874565 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.490 local terms energy: -146.682566 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -557.204914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.204914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413817 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.245 local terms energy: -139.340375 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -537.812521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.812521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548182 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.216 local terms energy: -127.507807 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -603.685826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.685826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.811783 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -166.086 Base-Backbone interact. energy: 0.092 local terms energy: -169.967171 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -602.712932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886450 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.123 local terms energy: -160.834308 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -48.048 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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -588.639899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805135 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.001 local terms energy: -152.901809 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -590.035887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347249 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.001 local terms energy: -157.684760 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -587.850493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.850493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085509 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.006 local terms energy: -152.612417 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -581.334139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763116 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.001 local terms energy: -160.912289 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -576.588053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.588053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206515 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -151.778710 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -561.157591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797930 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.025 local terms energy: -148.990072 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -50.514 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: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -548.497537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.497537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.931841 (E_RNA) where: Base-Base interactions energy: -413.259 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.004 local terms energy: -135.668711 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -556.712115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.712115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234453 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.005 local terms energy: -144.586132 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -603.920422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082780 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.289 local terms energy: -164.288902 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.491 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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -602.273367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.273367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.455322 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.010 local terms energy: -158.090827 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -607.398297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.398297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523872 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.000 local terms energy: -165.127101 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.909 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -581.486122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.486122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709251 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.001 local terms energy: -153.672277 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -585.711034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897918 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.007 local terms energy: -151.941417 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -588.308346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426040 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.009 local terms energy: -155.479760 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -559.309550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.309550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581397 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.577 local terms energy: -140.538277 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -571.662258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.662258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271455 (E_RNA) where: Base-Base interactions energy: -423.786 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.001 local terms energy: -148.484559 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -49.040 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -545.193041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.203916 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.034 local terms energy: -144.222464 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -551.791872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.196082 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.003 local terms energy: -134.761118 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.093 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: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -607.291735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.291735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376282 (E_RNA) where: Base-Base interactions energy: -446.529 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.002 local terms energy: -160.845040 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -598.920031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.920031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.597149 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.481868 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.954 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -599.268419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585498 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.001 local terms energy: -161.219749 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -588.064559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187680 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.042 local terms energy: -162.990867 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -49.429 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: 477 Temperature: 1.100000 Total energy: -582.259520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.401542 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.001 local terms energy: -150.350557 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -565.529836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.976503 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.039 local terms energy: -150.379888 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -569.387794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.992332 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.244 local terms energy: -149.787666 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.677 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: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -528.950240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.950240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.495923 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -150.691 Base-Backbone interact. energy: 0.886 local terms energy: -131.912814 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -548.023671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291016 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.240 local terms energy: -138.808669 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -541.874458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.874458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.406695 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.007 local terms energy: -130.566021 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -605.210224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.210224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361632 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.001 local terms energy: -164.651756 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -609.634434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.634434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187581 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.001 local terms energy: -170.293399 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -589.887692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297963 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.047723 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.956 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -600.151445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.271964 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.000 local terms energy: -154.767678 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -579.252146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.252146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966342 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -150.578555 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.698 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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -580.724665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696793 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.001 local terms energy: -156.539846 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -581.388855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511765 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.002 local terms energy: -157.256781 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.927 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: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -561.167125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.167125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.409704 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -158.630 Base-Backbone interact. energy: 1.434 local terms energy: -145.185501 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.838 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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -571.318689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.625840 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.003 local terms energy: -154.299083 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -550.288871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.288871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952156 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -163.668 Base-Backbone interact. energy: 0.242 local terms energy: -138.059879 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -615.938172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.938172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.951151 (E_RNA) where: Base-Base interactions energy: -453.084 where: short stacking energy: -171.722 Base-Backbone interact. energy: 0.208 local terms energy: -163.075009 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -598.069471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259514 (E_RNA) where: Base-Base interactions energy: -445.409 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -152.849410 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -593.072589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306006 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.955 local terms energy: -160.555030 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -47.960 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -594.584994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.584994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.963103 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.000 local terms energy: -159.347806 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -586.759573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931023 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.001 local terms energy: -155.375863 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.276 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: 479 Temperature: 1.150000 Total energy: -573.973332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.973332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.181909 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.003 local terms energy: -158.171867 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -579.610886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351729 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.280 local terms energy: -150.646961 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -564.569558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.891659 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.032 local terms energy: -143.390197 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -545.466457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.466457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951738 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.015 local terms energy: -141.986915 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -548.643374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444138 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.001 local terms energy: -149.092086 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -613.815763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.940557 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.000 local terms energy: -169.857387 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -51.597 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: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -593.368017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638805 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.002 local terms energy: -157.829891 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -600.164080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.507591 (E_RNA) where: Base-Base interactions energy: -447.799 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.002 local terms energy: -152.758137 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -593.176293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462886 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.123 local terms energy: -164.592995 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -573.154052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403675 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.002 local terms energy: -150.355579 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -569.714973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134400 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.000 local terms energy: -148.382935 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.325 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -567.164385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466087 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.001 local terms energy: -153.360920 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -567.701564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974592 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.042 local terms energy: -158.197873 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -531.630068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.869107 (E_RNA) where: Base-Base interactions energy: -387.977 where: short stacking energy: -143.548 Base-Backbone interact. energy: 0.626 local terms energy: -145.175693 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -543.535901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.535901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936468 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.005 local terms energy: -135.186579 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -47.748 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -615.528829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.528829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.694437 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.001 local terms energy: -169.160778 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -597.644197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962860 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.123 local terms energy: -162.229606 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -590.477157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.813077 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.001 local terms energy: -162.522282 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.012 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.350513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691189 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.241 local terms energy: -156.499394 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -583.162445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317938 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.005 local terms energy: -161.337604 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -573.685156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.932234 (E_RNA) where: Base-Base interactions energy: -412.688 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.009 local terms energy: -161.235466 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -50.752 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: 481 Temperature: 1.200000 Total energy: -559.611727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897072 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.002 local terms energy: -137.779401 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.558 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: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -548.063983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311991 (E_RNA) where: Base-Base interactions energy: -400.742 where: short stacking energy: -151.328 Base-Backbone interact. energy: 0.981 local terms energy: -148.658948 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -536.715468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.715468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.934694 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.787 local terms energy: -137.190077 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -518.390491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.390491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.878069 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.042 local terms energy: -128.012858 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -605.519990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.519990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766790 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.243 local terms energy: -166.560207 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -600.979663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046947 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.000 local terms energy: -168.194254 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -595.483204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597750 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.005 local terms energy: -153.416578 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.107 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -584.658542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754978 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.002 local terms energy: -151.962344 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -590.216515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.216515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555148 (E_RNA) where: Base-Base interactions energy: -441.319 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.000 local terms energy: -149.235873 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.905 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -575.455161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543035 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -164.366 Base-Backbone interact. energy: 0.664 local terms energy: -148.813914 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.343 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -556.723762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.264448 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.003 local terms energy: -136.033424 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -546.990560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.337166 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -154.314 Base-Backbone interact. energy: 0.172 local terms energy: -141.495988 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -564.158332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521817 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.001 local terms energy: -144.478821 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -49.900 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: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -535.607306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.607306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.150374 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.001 local terms energy: -145.781170 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -45.204 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: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -613.421001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.421001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.502054 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.000 local terms energy: -169.816639 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.641 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: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -604.593523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782667 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.000 local terms energy: -171.116770 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -52.210 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: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -596.164714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492231 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.002 local terms energy: -166.262056 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.842 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: 483 Temperature: 1.050000 Total energy: -594.545640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674038 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.000 local terms energy: -158.146903 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -582.944233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160928 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.002 local terms energy: -151.609125 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.266 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: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -575.342565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.303942 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.005 local terms energy: -144.514685 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -563.602104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805346 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -138.601698 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.879 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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -570.466850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574329 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.001 local terms energy: -142.619976 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -47.196 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: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -553.510399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.510399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.880861 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.126 local terms energy: -148.215939 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -517.811934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.811934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.334781 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.003 local terms energy: -132.212044 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -609.088414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391022 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -170.322 Base-Backbone interact. energy: 0.761 local terms energy: -165.268563 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -598.442607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738533 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.002 local terms energy: -155.641368 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -601.577575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710154 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -168.442444 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -592.798063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902265 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.330 local terms energy: -168.662465 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -577.456428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580626 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.209 local terms energy: -151.195117 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -581.579838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855333 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.986422 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.813 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -576.103127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377571 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.577 local terms energy: -150.328130 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -565.396647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684584 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.619 local terms energy: -139.517419 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -50.727 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: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -546.742538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.742538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.232224 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.216 local terms energy: -141.676905 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -50.303 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -516.140247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.589986 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -141.307 Base-Backbone interact. energy: 0.303 local terms energy: -121.353157 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -40.946 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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -597.582735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647607 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.045 local terms energy: -157.546087 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -599.419151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624559 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.003 local terms energy: -158.963570 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.558 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: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -598.508135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875670 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.000 local terms energy: -155.203345 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -593.210292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345092 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.010 local terms energy: -154.364440 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.369 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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -579.875247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101937 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.042 local terms energy: -159.391583 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -579.703105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.703105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339781 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.013 local terms energy: -150.254267 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -568.105976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.349550 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.221 local terms energy: -145.013532 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -563.629525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771125 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.038 local terms energy: -145.487837 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -50.716 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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -567.539655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917961 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.158 local terms energy: -140.894048 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.740 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -530.192638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.192638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.616135 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.001 local terms energy: -131.900700 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.919 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: 486 Temperature: 0.900000 Total energy: -606.870715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.870715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.366522 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.001 local terms energy: -165.132873 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.562 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: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.691693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.826184 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.012 local terms energy: -160.574600 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.022 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: 486 Temperature: 1.000000 Total energy: -594.152567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204594 (E_RNA) where: Base-Base interactions energy: -444.184 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.007 local terms energy: -150.013821 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.071 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -591.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985384 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.004 local terms energy: -160.133422 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -586.425075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566467 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.001 local terms energy: -154.242059 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -563.464500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593955 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.239 local terms energy: -154.097536 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -563.261329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.811064 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -160.707 Base-Backbone interact. energy: 2.061 local terms energy: -139.709749 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -564.901480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603758 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.046 local terms energy: -145.785633 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -551.468347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.848354 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -152.806 Base-Backbone interact. energy: -0.001 local terms energy: -151.329260 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.380 (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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -556.212968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.212968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.716410 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.006 local terms energy: -146.606335 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -46.956 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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -613.039827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.039827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.114359 (E_RNA) where: Base-Base interactions energy: -444.458 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.016 local terms energy: -168.639921 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.685 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: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -608.063523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.063523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345596 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.001 local terms energy: -167.447723 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -593.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.335567 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.239 local terms energy: -158.521592 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -589.858310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143234 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.001 local terms energy: -153.741343 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.285 (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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -583.597736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763530 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.124 local terms energy: -155.121243 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -579.051820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424691 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.002 local terms energy: -151.586194 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -561.541176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.054574 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.042 local terms energy: -144.547923 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -47.698 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: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -557.853107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076298 (E_RNA) where: Base-Base interactions energy: -415.455 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.002 local terms energy: -142.619793 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -563.703618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.703618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.528151 (E_RNA) where: Base-Base interactions energy: -405.911 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.001 local terms energy: -158.616165 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -539.921208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.921208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.290296 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.011 local terms energy: -121.690648 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -608.578677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720228 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.024 local terms energy: -168.115468 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -603.806245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.934062 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.008 local terms energy: -160.906741 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -589.812145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.812145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007649 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.001 local terms energy: -154.454073 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -580.595416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094038 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.000 local terms energy: -148.337034 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -50.381 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -579.771050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036487 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.122 local terms energy: -154.537738 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -574.980541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306491 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.040 local terms energy: -152.794554 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -573.305290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.469017 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.004 local terms energy: -140.235532 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -558.651952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.651952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915408 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.006 local terms energy: -139.159314 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -561.546575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890286 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -153.014 Base-Backbone interact. energy: 1.153 local terms energy: -153.821803 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.963 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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -560.626772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.892527 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.002 local terms energy: -142.572198 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -50.791 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: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -611.988955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.988955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.525407 (E_RNA) where: Base-Base interactions energy: -450.689 where: short stacking energy: -176.857 Base-Backbone interact. energy: -0.001 local terms energy: -161.835504 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.997 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -603.326222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532490 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.002 local terms energy: -160.426095 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -597.091903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264549 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.004 local terms energy: -154.611464 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.640 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -589.696497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.696497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776454 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -158.931192 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -587.339185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.339185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.576989 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.015 local terms energy: -163.907183 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.277 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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -580.133191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.435436 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.002 local terms energy: -163.670147 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -579.035038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101489 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -150.470377 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -569.479099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878664 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.003 local terms energy: -152.862307 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -558.134410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487201 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.001 local terms energy: -145.371391 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -553.333585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.333585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992871 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.579 local terms energy: -146.186520 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.439 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -610.054163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.054163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.375814 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.000 local terms energy: -168.048969 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -605.340517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.340517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420753 (E_RNA) where: Base-Base interactions energy: -440.248 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.001 local terms energy: -165.171967 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.714 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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -597.925241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517474 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.122 local terms energy: -158.449888 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -51.037 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -594.404252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.472938 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.001 local terms energy: -166.457228 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.056 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: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -590.877850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.877850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275158 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.001 local terms energy: -159.799928 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.811 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: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -569.614015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979619 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.002 local terms energy: -147.634399 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -570.026726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556311 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.001 local terms energy: -150.604883 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -569.341533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.341533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881571 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.002 local terms energy: -142.193676 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -575.066076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279892 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.006 local terms energy: -152.612994 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -537.427412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735089 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.003 local terms energy: -139.635477 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -614.218035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.218035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.380964 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.000 local terms energy: -170.719371 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -52.966 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -599.710885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.710885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993826 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.001 local terms energy: -163.626230 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -49.441 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: 491 Temperature: 1.000000 Total energy: -590.907150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929499 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.003 local terms energy: -160.589240 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -595.216002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.489354 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.000 local terms energy: -155.214582 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -592.761814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904014 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.244 local terms energy: -155.689561 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -574.139037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358701 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.001 local terms energy: -148.551545 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -562.759300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.759300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.059865 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.002 local terms energy: -143.869918 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.229 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: 491 Temperature: 1.250000 Total energy: -573.124413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391012 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -162.509 Base-Backbone interact. energy: 2.963 local terms energy: -150.251782 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -50.812 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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -557.278208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544338 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.009 local terms energy: -137.736764 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -538.628871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.628871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.938271 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.058 local terms energy: -135.144763 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -47.105 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: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -609.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.148057 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.000 local terms energy: -165.718357 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -600.668755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125503 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.003 local terms energy: -159.970093 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -601.080116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.612065 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.122 local terms energy: -169.137711 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -593.550501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768099 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.004 local terms energy: -162.632550 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -579.832879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924509 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.002 local terms energy: -156.808817 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -571.468109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524370 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.011 local terms energy: -149.801473 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -51.260 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: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -587.280747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.280747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640319 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.002 local terms energy: -167.064640 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.084 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -553.057245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.057245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752936 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.486 local terms energy: -142.776993 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.904 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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -547.032695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.032695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548552 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.001 local terms energy: -137.168671 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.236 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: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -545.228238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.585064 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.448 local terms energy: -126.376375 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -47.446 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: 493 Temperature: 0.900000 Total energy: -614.630340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.630340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.740287 (E_RNA) where: Base-Base interactions energy: -448.172 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.005 local terms energy: -166.562716 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -605.892176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.892176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.011911 (E_RNA) where: Base-Base interactions energy: -446.053 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.000 local terms energy: -159.958023 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.230 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: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -593.188680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437331 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.502 local terms energy: -156.241978 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -585.031507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375827 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.002 local terms energy: -159.620037 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.344 (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: 493 Temperature: 1.100000 Total energy: -582.942311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.942311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300864 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.069 local terms energy: -150.572647 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -51.187 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: 493 Temperature: 1.150000 Total energy: -577.868647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290004 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.001 local terms energy: -143.619338 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -564.604396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.604396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.086714 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.001 local terms energy: -143.339708 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -571.140008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689714 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.006 local terms energy: -147.018641 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -49.642 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: 493 Temperature: 1.300000 Total energy: -549.239134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.544246 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.003 local terms energy: -138.410783 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -525.031949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.031949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469337 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.158 local terms energy: -140.652763 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 1.437 (S_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: 494 Temperature: 0.900000 Total energy: -614.209547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.209547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.550495 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.001 local terms energy: -166.662392 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.898 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -601.080097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.499578 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.001 local terms energy: -158.362412 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -52.090 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: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -599.241123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.241123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287995 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.000 local terms energy: -160.064559 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -595.969298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.969298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201774 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.001 local terms energy: -160.246538 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -51.102 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -586.243739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434282 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.002 local terms energy: -149.137486 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -576.429024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.429024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.692988 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.009 local terms energy: -153.594816 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -52.809 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -568.085068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263996 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -162.476 Base-Backbone interact. energy: 0.549 local terms energy: -147.453402 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -49.519 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -560.382561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650046 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -161.321 Base-Backbone interact. energy: 0.514 local terms energy: -141.198053 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -49.643 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: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -534.091081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.091081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.539082 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -156.002 Base-Backbone interact. energy: 2.500 local terms energy: -129.837905 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -48.277 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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -536.939869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619797 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.001 local terms energy: -138.071718 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -618.325979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.325979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.389118 (E_RNA) where: Base-Base interactions energy: -445.945 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.000 local terms energy: -172.443692 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -50.802 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: 495 Temperature: 0.950000 Total energy: -605.403941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.632298 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.001 local terms energy: -164.365904 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -608.152062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.152062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.415954 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.002 local terms energy: -163.575052 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -582.092543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.317648 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.009 local terms energy: -147.784256 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -586.863487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177388 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.029 local terms energy: -157.570245 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -568.626622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.626622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151651 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.242 local terms energy: -148.266335 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.064 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: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -564.506455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909222 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -154.812 Base-Backbone interact. energy: 0.002 local terms energy: -147.126660 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -565.400193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036962 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.003 local terms energy: -146.001613 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -538.158347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.158347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.957543 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -141.384 Base-Backbone interact. energy: -0.004 local terms energy: -142.012469 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -546.036897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.415393 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -162.995 Base-Backbone interact. energy: 0.366 local terms energy: -132.745160 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -613.453308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.453308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571568 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.123 local terms energy: -165.652803 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.987 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: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -598.498092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.498092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656273 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.044 local terms energy: -165.327414 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -593.842379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024819 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.239 local terms energy: -154.999964 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.115 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -583.955096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.400640 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -152.829673 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -592.561936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965702 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.123 local terms energy: -152.929136 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -580.989382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.159864 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.001 local terms energy: -145.039298 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -566.281098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362644 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.012 local terms energy: -154.453423 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -552.839211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.839211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142666 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.018 local terms energy: -130.444977 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -556.566319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.566319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.671105 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.034 local terms energy: -145.461439 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -48.616 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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -528.002304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.002304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.310431 (E_RNA) where: Base-Base interactions energy: -391.315 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.027 local terms energy: -136.967754 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -44.857 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: 497 Temperature: 0.900000 Total energy: -609.784296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.784296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893285 (E_RNA) where: Base-Base interactions energy: -444.060 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.000 local terms energy: -165.832534 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -52.125 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -600.319754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.764624 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.296 local terms energy: -156.494256 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.086 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -591.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459033 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.002 local terms energy: -153.751611 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -590.579078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804053 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.043 local terms energy: -156.638870 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.636 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: 497 Temperature: 1.100000 Total energy: -575.526423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766555 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.003 local terms energy: -148.004877 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.532 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: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -578.881560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.010940 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.002 local terms energy: -150.822492 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -575.945403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.945403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083382 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.005 local terms energy: -144.051070 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.638 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: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -559.508156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016080 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.002 local terms energy: -143.152699 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -547.849974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019144 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.137 local terms energy: -126.783540 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -46.378 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: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -529.926197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.394225 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.607 local terms energy: -129.345448 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -613.063602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.063602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.295007 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.002 local terms energy: -167.507853 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -610.268490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.323805 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.046 local terms energy: -171.957654 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -592.568637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237516 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.006 local terms energy: -155.144680 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -602.398166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558426 (E_RNA) where: Base-Base interactions energy: -442.609 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.042 local terms energy: -159.907757 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -582.409594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797045 (E_RNA) where: Base-Base interactions energy: -433.745 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.156 local terms energy: -148.895515 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -582.172706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323096 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.002 local terms energy: -151.117014 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -569.974885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535627 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -164.927 Base-Backbone interact. energy: 0.079 local terms energy: -152.053192 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -573.242792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.242792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580987 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.002 local terms energy: -150.377041 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -527.411179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.411179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.993864 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.014 local terms energy: -128.198471 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -540.222626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372016 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.101 local terms energy: -137.273406 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -606.310694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.507226 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.001 local terms energy: -164.211136 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -50.089 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: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -615.933327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.933327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.151674 (E_RNA) where: Base-Base interactions energy: -450.790 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.001 local terms energy: -165.361296 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -52.301 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: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -598.224163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534034 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.002 local terms energy: -164.728312 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.785 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -598.591896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128934 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.002 local terms energy: -166.799576 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -591.345510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556904 (E_RNA) where: Base-Base interactions energy: -433.556 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.000 local terms energy: -158.001076 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.984 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: 499 Temperature: 1.150000 Total energy: -582.805249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155888 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.003 local terms energy: -149.811072 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.941 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: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -563.142174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.142174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385523 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.007 local terms energy: -153.187056 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.066 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: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -557.533663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178927 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.002 local terms energy: -146.293224 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -557.400684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.400684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491375 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.123 local terms energy: -142.765628 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -544.779367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.779367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304670 (E_RNA) where: Base-Base interactions energy: -406.560 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.005 local terms energy: -138.739229 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -613.910268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.910268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.122431 (E_RNA) where: Base-Base interactions energy: -447.784 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.001 local terms energy: -166.337741 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -52.415 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -606.601563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.601563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.773375 (E_RNA) where: Base-Base interactions energy: -448.439 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.001 local terms energy: -158.332989 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.492 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -597.846392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113719 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.002 local terms energy: -156.603163 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.925 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: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -593.808033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283680 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.002 local terms energy: -153.940689 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.476 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: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -587.554970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.554970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943032 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.002 local terms energy: -156.001587 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -572.751632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895865 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.001 local terms energy: -146.320487 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -563.472897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.472897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675120 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.002 local terms energy: -137.364298 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -555.236291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.236291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476100 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.212 local terms energy: -124.053823 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -47.878 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: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -533.743225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834386 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.291 local terms energy: -127.003169 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -538.388254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.388254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031003 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.002 local terms energy: -138.430327 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -46.495 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: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -612.579452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.579452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.624994 (E_RNA) where: Base-Base interactions energy: -454.740 where: short stacking energy: -178.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.884259 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -604.601489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.601489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.733375 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.001 local terms energy: -167.044118 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.936 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: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -596.056714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322618 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.001 local terms energy: -161.904335 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -584.281206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567011 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.002 local terms energy: -152.122452 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -586.686603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911994 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.003 local terms energy: -159.751871 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -573.958732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563591 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.004 local terms energy: -155.184010 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.480 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: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -567.300922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820638 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.043 local terms energy: -144.090325 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -548.202517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.452285 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.003 local terms energy: -140.409226 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -535.657120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.657120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.945427 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.703 local terms energy: -140.977811 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -542.626444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.626444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953939 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.158 local terms energy: -140.136440 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -47.460 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15045757 moves confirmed later: 15264455 all moves confirmed: 30310212 percent of confirmed moves: 3.788776 current total energy: -573.333617 recalc. total energy: -573.333617 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14391991 moves confirmed later: 14598004 all moves confirmed: 28989995 percent of confirmed moves: 3.623749 current total energy: -553.139452 recalc. total energy: -553.139452 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13667434 moves confirmed later: 13855857 all moves confirmed: 27523291 percent of confirmed moves: 3.440411 current total energy: -557.920814 recalc. total energy: -557.920814 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13773051 moves confirmed later: 13965367 all moves confirmed: 27738418 percent of confirmed moves: 3.467302 current total energy: -524.772114 recalc. total energy: -524.772114 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15060273 moves confirmed later: 15269869 all moves confirmed: 30330142 percent of confirmed moves: 3.791268 current total energy: -542.342022 recalc. total energy: -542.342022 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13690109 moves confirmed later: 13879667 all moves confirmed: 27569776 percent of confirmed moves: 3.446222 current total energy: -517.362093 recalc. total energy: -517.362093 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13962966 moves confirmed later: 14161410 all moves confirmed: 28124376 percent of confirmed moves: 3.515547 current total energy: -525.181359 recalc. total energy: -525.181359 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13870940 moves confirmed later: 14060815 all moves confirmed: 27931755 percent of confirmed moves: 3.491469 current total energy: -520.445489 recalc. total energy: -520.445489 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14147960 moves confirmed later: 14342667 all moves confirmed: 28490627 percent of confirmed moves: 3.561328 current total energy: -488.823648 recalc. total energy: -488.823648 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13806401 moves confirmed later: 14001003 all moves confirmed: 27807404 percent of confirmed moves: 3.475925 current total energy: -466.375154 recalc. total energy: -466.375154 out arg RESULTS//1/ID_410-f4225107_01 Time of doing 8000000 iterations: 6514.926 seconds