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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/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/H143-bc4dd61d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H143-bc4dd61d/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -385.278658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.329900 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.145 local terms energy: -114.224121 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -267.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.164114 (E_RNA) where: Base-Base interactions energy: -186.810 where: short stacking energy: -59.040 Base-Backbone interact. energy: 1.207 local terms energy: -94.204815 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -404.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464434 (E_RNA) where: Base-Base interactions energy: -298.106 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.269 local terms energy: -122.089920 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 15.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -396.764602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935797 (E_RNA) where: Base-Base interactions energy: -307.670 where: short stacking energy: -113.031 Base-Backbone interact. energy: 1.400 local terms energy: -94.748466 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -431.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601335 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.223 local terms energy: -122.750455 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.712389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342315 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.937 local terms energy: -91.048543 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 18.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -440.585100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.015135 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.460 local terms energy: -128.949484 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -466.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992074 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.470 local terms energy: -128.072661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -411.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.479585 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.176 local terms energy: -112.683527 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -353.279413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.185533 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.519 local terms energy: -99.585140 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 14.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -366.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993677 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.169 local terms energy: -112.416082 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -456.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427410 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.556 local terms energy: -125.567189 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839336 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.687 local terms energy: -130.041997 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -401.151519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.151519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.583196 (E_RNA) where: Base-Base interactions energy: -307.329 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.412 local terms energy: -104.015108 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -419.813854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.813854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.468703 (E_RNA) where: Base-Base interactions energy: -319.437 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.841 local terms energy: -107.189812 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -427.273643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.219787 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.221 local terms energy: -121.441168 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -482.139135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.139135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783179 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.445 local terms energy: -129.846529 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 13.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -472.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207415 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.275 local terms energy: -120.163488 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -427.777957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.777957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.961920 (E_RNA) where: Base-Base interactions energy: -326.292 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.350 local terms energy: -109.320625 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -483.641329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.641329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398853 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -138.525 Base-Backbone interact. energy: 0.578 local terms energy: -131.522228 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -432.727707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.727707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214402 (E_RNA) where: Base-Base interactions energy: -303.611 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.463 local terms energy: -136.140488 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -393.645131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.679665 (E_RNA) where: Base-Base interactions energy: -300.808 where: short stacking energy: -104.534 Base-Backbone interact. energy: 0.214 local terms energy: -109.085929 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 16.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -468.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891984 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.102 local terms energy: -127.453105 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953801 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.358 local terms energy: -135.189900 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -443.684203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.684203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.102942 (E_RNA) where: Base-Base interactions energy: -328.312 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.083 local terms energy: -123.708016 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -476.911884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.911884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688842 (E_RNA) where: Base-Base interactions energy: -355.147 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.501 local terms energy: -125.040896 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -437.451844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.408179 (E_RNA) where: Base-Base interactions energy: -319.908 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.355 local terms energy: -125.144988 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -401.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.778287 (E_RNA) where: Base-Base interactions energy: -298.620 where: short stacking energy: -107.678 Base-Backbone interact. energy: -0.978 local terms energy: -115.180911 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 13.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -478.317777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.317777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491650 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.628 local terms energy: -140.262297 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 12.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315340 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.546 local terms energy: -138.822192 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -469.698231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.698231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.416843 (E_RNA) where: Base-Base interactions energy: -346.715 where: short stacking energy: -131.743 Base-Backbone interact. energy: -0.961 local terms energy: -130.740401 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 8.719 (S_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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -487.589423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.183864 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.458 local terms energy: -137.069099 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -457.163509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.163509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728902 (E_RNA) where: Base-Base interactions energy: -326.330 where: short stacking energy: -128.053 Base-Backbone interact. energy: 0.399 local terms energy: -140.798377 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -433.174053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.174053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987287 (E_RNA) where: Base-Base interactions energy: -331.996 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.751 local terms energy: -116.240387 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 15.813 (S_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: 9 Temperature: 1.350000 Total energy: -418.082230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.082230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.016931 (E_RNA) where: Base-Base interactions energy: -292.712 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.153 local terms energy: -132.151357 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -503.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261482 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.772 local terms energy: -141.083206 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -472.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562750 (E_RNA) where: Base-Base interactions energy: -342.364 where: short stacking energy: -132.811 Base-Backbone interact. energy: 0.886 local terms energy: -142.084537 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 11.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -506.817930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.817930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.346338 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -129.074 Base-Backbone interact. energy: -0.260 local terms energy: -121.403642 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -33.677 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: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -462.950380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.950380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.129235 (E_RNA) where: Base-Base interactions energy: -341.253 where: short stacking energy: -126.608 Base-Backbone interact. energy: -0.829 local terms energy: -126.046915 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 5.179 (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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -486.736465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.333378 (E_RNA) where: Base-Base interactions energy: -360.238 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.169 local terms energy: -131.695004 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -394.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.282551 (E_RNA) where: Base-Base interactions energy: -293.444 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.811 local terms energy: -106.027827 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -463.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960994 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -137.879 Base-Backbone interact. energy: -1.025 local terms energy: -110.673636 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -406.772116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197426 (E_RNA) where: Base-Base interactions energy: -294.529 where: short stacking energy: -107.740 Base-Backbone interact. energy: -1.347 local terms energy: -117.321711 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 6.425 (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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -443.653681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.653681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.404616 (E_RNA) where: Base-Base interactions energy: -325.612 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.829 local terms energy: -123.963227 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -508.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365258 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.639 local terms energy: -142.848323 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -536.068539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.068539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.275885 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.473 local terms energy: -132.376667 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -456.742277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.742277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914545 (E_RNA) where: Base-Base interactions energy: -331.014 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.688 local terms energy: -139.588428 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -505.623255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353594 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.667 local terms energy: -145.888949 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -472.910809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.910809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345078 (E_RNA) where: Base-Base interactions energy: -346.622 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.206 local terms energy: -130.516785 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -467.365970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.365970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.728120 (E_RNA) where: Base-Base interactions energy: -354.369 where: short stacking energy: -136.469 Base-Backbone interact. energy: 0.130 local terms energy: -122.589330 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -389.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.849652 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -107.298 Base-Backbone interact. energy: 1.653 local terms energy: -120.331882 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -454.202995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.202995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369035 (E_RNA) where: Base-Base interactions energy: -338.241 where: short stacking energy: -125.917 Base-Backbone interact. energy: 1.352 local terms energy: -120.480260 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -390.939225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.452203 (E_RNA) where: Base-Base interactions energy: -299.563 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.314 local terms energy: -101.575288 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 10.513 (S_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: 11 Temperature: 1.350000 Total energy: -459.158652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.047808 (E_RNA) where: Base-Base interactions energy: -335.157 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.110 local terms energy: -128.780716 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -503.275320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.275320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693638 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.717 local terms energy: -144.841957 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -537.090404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.090404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485751 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.298 local terms energy: -135.022311 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -528.577580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.599661 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -140.456 Base-Backbone interact. energy: 0.993 local terms energy: -148.586955 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -452.610422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.610422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180519 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -118.245 Base-Backbone interact. energy: 0.317 local terms energy: -143.050315 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 14.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -486.670173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.670173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.360442 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.265 local terms energy: -133.966906 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -453.239556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.239556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.748923 (E_RNA) where: Base-Base interactions energy: -341.760 where: short stacking energy: -123.406 Base-Backbone interact. energy: 0.127 local terms energy: -119.116795 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -456.359261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.359261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820435 (E_RNA) where: Base-Base interactions energy: -327.762 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.291 local terms energy: -136.768181 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -479.448179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.448179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.457304 (E_RNA) where: Base-Base interactions energy: -352.036 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.306 local terms energy: -135.115033 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -424.240576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.240576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.974229 (E_RNA) where: Base-Base interactions energy: -310.332 where: short stacking energy: -111.322 Base-Backbone interact. energy: -1.200 local terms energy: -121.442169 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -498.068005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.068005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.509175 (E_RNA) where: Base-Base interactions energy: -362.466 where: short stacking energy: -130.806 Base-Backbone interact. energy: -0.184 local terms energy: -137.858757 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -525.430288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.430288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657654 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.537 local terms energy: -147.643220 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 3.227 (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: 13 Temperature: 1.000000 Total energy: -537.200589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.200589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475131 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.210 local terms energy: -139.030424 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -38.441 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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -497.822527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.822527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.023692 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -144.929 Base-Backbone interact. energy: 1.001 local terms energy: -139.716878 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.095005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.095005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.215715 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -135.474 Base-Backbone interact. energy: -1.624 local terms energy: -117.412801 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -450.347818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.347818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436887 (E_RNA) where: Base-Base interactions energy: -334.266 where: short stacking energy: -131.950 Base-Backbone interact. energy: 2.223 local terms energy: -129.393609 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -439.136026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.136026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.875326 (E_RNA) where: Base-Base interactions energy: -331.598 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.695 local terms energy: -110.582250 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -556.383295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.383295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000532 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.013 local terms energy: -146.129508 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -47.754 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -363.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985852 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.341 local terms energy: -100.750462 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -400.120976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.120976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.243540 (E_RNA) where: Base-Base interactions energy: -299.697 where: short stacking energy: -116.398 Base-Backbone interact. energy: 3.438 local terms energy: -112.984675 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -525.853926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.922216 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -145.297 Base-Backbone interact. energy: 3.372 local terms energy: -152.752611 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -487.071353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.071353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.563862 (E_RNA) where: Base-Base interactions energy: -365.319 where: short stacking energy: -136.384 Base-Backbone interact. energy: 0.227 local terms energy: -126.471563 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -546.327882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.849729 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.288 local terms energy: -136.405412 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -32.516 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -496.307511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.307511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.535828 (E_RNA) where: Base-Base interactions energy: -365.652 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.396 local terms energy: -136.487562 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -463.647699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.647699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.638230 (E_RNA) where: Base-Base interactions energy: -349.516 where: short stacking energy: -137.316 Base-Backbone interact. energy: 1.517 local terms energy: -128.638790 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -36.328 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -454.415598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.415598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.999207 (E_RNA) where: Base-Base interactions energy: -325.375 where: short stacking energy: -111.198 Base-Backbone interact. energy: -0.229 local terms energy: -132.394535 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -574.132600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425926 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.002 local terms energy: -149.856796 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -466.268744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.268744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.091650 (E_RNA) where: Base-Base interactions energy: -345.658 where: short stacking energy: -134.213 Base-Backbone interact. energy: -1.481 local terms energy: -128.952380 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -392.098540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.098540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.279086 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.495 local terms energy: -106.303793 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 10.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -347.436082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.436082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.732142 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.569 local terms energy: -93.141698 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -540.002527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.002527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559018 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -151.399 Base-Backbone interact. energy: 0.780 local terms energy: -142.980158 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -556.138945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.138945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140339 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -150.386 Base-Backbone interact. energy: 0.335 local terms energy: -145.109798 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -481.954563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.954563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.979007 (E_RNA) where: Base-Base interactions energy: -361.311 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.605 local terms energy: -126.063167 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 6.024 (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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -505.530776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.530776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.011293 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -139.062 Base-Backbone interact. energy: 0.107 local terms energy: -144.254200 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 3.481 (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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -462.484492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.484492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.146338 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -131.703 Base-Backbone interact. energy: -1.024 local terms energy: -139.560232 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 14.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -574.652347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.652347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955261 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.005 local terms energy: -150.801809 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -456.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.750656 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -125.142 Base-Backbone interact. energy: -1.322 local terms energy: -116.393741 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -460.474164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.474164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.269301 (E_RNA) where: Base-Base interactions energy: -340.340 where: short stacking energy: -124.854 Base-Backbone interact. energy: 2.747 local terms energy: -131.675589 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 8.795 (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: 15 Temperature: 1.300000 Total energy: -391.089790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.089790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.975830 (E_RNA) where: Base-Base interactions energy: -289.546 where: short stacking energy: -105.929 Base-Backbone interact. energy: -1.053 local terms energy: -108.377036 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -332.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.219320 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.822 local terms energy: -103.782316 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -568.207826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420770 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.181 local terms energy: -147.521646 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -40.388 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -526.532269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069525 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -142.288 Base-Backbone interact. energy: -0.278 local terms energy: -147.528025 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -514.639163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.707688 (E_RNA) where: Base-Base interactions energy: -373.076 where: short stacking energy: -139.291 Base-Backbone interact. energy: 0.775 local terms energy: -145.407467 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -478.849482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.849482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.799485 (E_RNA) where: Base-Base interactions energy: -361.044 where: short stacking energy: -141.852 Base-Backbone interact. energy: 0.826 local terms energy: -125.581004 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -581.163006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478263 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.029 local terms energy: -151.281590 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -457.330854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.330854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.333380 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -134.221 Base-Backbone interact. energy: 2.109 local terms energy: -119.634742 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 13.003 (S_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: -474.810679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.810679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.997180 (E_RNA) where: Base-Base interactions energy: -354.509 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.343 local terms energy: -127.145169 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -423.439647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.439647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.845681 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -128.822 Base-Backbone interact. energy: -0.470 local terms energy: -120.549896 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 12.406 (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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -394.016060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.016060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.096356 (E_RNA) where: Base-Base interactions energy: -300.438 where: short stacking energy: -113.398 Base-Backbone interact. energy: -0.151 local terms energy: -101.506877 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -299.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.138932 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -79.526 Base-Backbone interact. energy: -1.829 local terms energy: -97.736750 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 19.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -558.170429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233036 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -153.524 Base-Backbone interact. energy: 0.524 local terms energy: -150.929829 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -527.179906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.179906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884332 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -140.162 Base-Backbone interact. energy: 0.259 local terms energy: -139.824114 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -39.115 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -515.560798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923211 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.358 local terms energy: -136.075125 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -600.585582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.585582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646118 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.278 local terms energy: -162.637835 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -467.544472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.544472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.795034 (E_RNA) where: Base-Base interactions energy: -345.700 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.509 local terms energy: -129.585160 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -474.059845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.059845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.458738 (E_RNA) where: Base-Base interactions energy: -359.471 where: short stacking energy: -138.211 Base-Backbone interact. energy: -1.525 local terms energy: -115.462920 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -432.044903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.044903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.412814 (E_RNA) where: Base-Base interactions energy: -315.798 where: short stacking energy: -122.049 Base-Backbone interact. energy: -1.449 local terms energy: -126.165300 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 11.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -424.909612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.909612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.688692 (E_RNA) where: Base-Base interactions energy: -312.333 where: short stacking energy: -116.358 Base-Backbone interact. energy: 0.961 local terms energy: -120.316595 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 6.779 (S_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: 17 Temperature: 1.300000 Total energy: -450.594212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.594212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.906206 (E_RNA) where: Base-Base interactions energy: -346.228 where: short stacking energy: -142.431 Base-Backbone interact. energy: 0.912 local terms energy: -116.590322 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -38.158 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -361.517150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.517150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388409 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.761 local terms energy: -109.688919 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -557.337040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.337040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707327 (E_RNA) where: Base-Base interactions energy: -414.870 where: short stacking energy: -152.208 Base-Backbone interact. energy: 1.180 local terms energy: -144.017509 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -43.087 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -537.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033526 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -143.870 Base-Backbone interact. energy: 0.793 local terms energy: -145.628480 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -39.708 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -590.640779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880101 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.001 local terms energy: -159.972911 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -521.656480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.234715 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.242 local terms energy: -129.277811 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -38.128 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -467.209262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.209262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.136602 (E_RNA) where: Base-Base interactions energy: -339.723 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.626 local terms energy: -133.787643 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 6.927 (S_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: -459.012959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.012959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.016447 (E_RNA) where: Base-Base interactions energy: -335.861 where: short stacking energy: -130.320 Base-Backbone interact. energy: 0.136 local terms energy: -133.291962 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -431.421973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.421973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.064103 (E_RNA) where: Base-Base interactions energy: -311.976 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.646 local terms energy: -130.442089 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -430.213626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.213626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.059227 (E_RNA) where: Base-Base interactions energy: -326.508 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.171 local terms energy: -110.379925 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -378.326612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.788976 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -110.272 Base-Backbone interact. energy: -1.288 local terms energy: -105.515054 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 15.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -428.612278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.612278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.605937 (E_RNA) where: Base-Base interactions energy: -319.544 where: short stacking energy: -124.588 Base-Backbone interact. energy: -0.244 local terms energy: -119.817758 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -577.803798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064597 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.033 local terms energy: -156.477001 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -44.178 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: 19 Temperature: 0.950000 Total energy: -600.062294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111489 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.241 local terms energy: -164.554308 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -532.890749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.890749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.120717 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.009 local terms energy: -143.225252 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -539.399686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.399686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938008 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -154.278 Base-Backbone interact. energy: -0.239 local terms energy: -139.399219 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -468.669003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.669003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199610 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -129.874 Base-Backbone interact. energy: -0.243 local terms energy: -123.341134 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -431.745228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.745228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.857160 (E_RNA) where: Base-Base interactions energy: -322.574 where: short stacking energy: -117.553 Base-Backbone interact. energy: -1.339 local terms energy: -119.944335 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 12.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -456.510723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.510723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.307437 (E_RNA) where: Base-Base interactions energy: -341.770 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.487 local terms energy: -120.050534 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -440.037290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.037290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.018814 (E_RNA) where: Base-Base interactions energy: -334.163 where: short stacking energy: -127.515 Base-Backbone interact. energy: -0.152 local terms energy: -110.704043 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 4.982 (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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -360.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531090 (E_RNA) where: Base-Base interactions energy: -272.698 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.821 local terms energy: -106.012984 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 18.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -425.686885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.686885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.346858 (E_RNA) where: Base-Base interactions energy: -318.589 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.489 local terms energy: -117.268553 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -603.815336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117900 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.577757 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.625 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -576.239764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.239764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451199 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.284 local terms energy: -146.309301 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -551.419885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.419885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521163 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.255 local terms energy: -149.061148 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -516.334075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.334075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.258474 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -135.002 Base-Backbone interact. energy: 1.743 local terms energy: -139.051525 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -38.435 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -482.234491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.234491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.116210 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.147 local terms energy: -132.311341 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -443.282760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.282760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.904025 (E_RNA) where: Base-Base interactions energy: -336.815 where: short stacking energy: -128.484 Base-Backbone interact. energy: -0.862 local terms energy: -119.226755 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 13.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -451.465088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.465088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.662871 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -131.439 Base-Backbone interact. energy: 0.328 local terms energy: -108.320588 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -443.534778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.534778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.191013 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -122.196 Base-Backbone interact. energy: 2.139 local terms energy: -114.055110 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -458.810685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.810685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220563 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.806 local terms energy: -129.892901 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 10.410 (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: 20 Temperature: 1.350000 Total energy: -375.078667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.078667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.793857 (E_RNA) where: Base-Base interactions energy: -278.366 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.752 local terms energy: -113.675556 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 17.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -605.431490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.812564 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.001 local terms energy: -167.265370 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -583.079818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.079818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.449231 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.060 local terms energy: -150.254302 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -527.515521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.515521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.339429 (E_RNA) where: Base-Base interactions energy: -382.890 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.726 local terms energy: -147.722886 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 3.824 (S_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: 21 Temperature: 1.050000 Total energy: -528.828486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.584866 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.189 local terms energy: -143.626126 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -505.129227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.129227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.703223 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.089 local terms energy: -129.247447 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 1.574 (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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -476.026125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.026125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.776191 (E_RNA) where: Base-Base interactions energy: -345.347 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.238 local terms energy: -137.191468 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -436.169730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.169730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.428531 (E_RNA) where: Base-Base interactions energy: -338.142 where: short stacking energy: -126.319 Base-Backbone interact. energy: -1.453 local terms energy: -112.834418 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 16.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -461.311352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.311352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.433303 (E_RNA) where: Base-Base interactions energy: -343.597 where: short stacking energy: -130.791 Base-Backbone interact. energy: 0.505 local terms energy: -126.341629 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -453.816216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.816216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.692693 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.307 local terms energy: -123.236118 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -358.025278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.025278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.464716 (E_RNA) where: Base-Base interactions energy: -270.097 where: short stacking energy: -107.237 Base-Backbone interact. energy: 0.232 local terms energy: -109.600301 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 21.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -614.966977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.966977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.338906 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.003 local terms energy: -171.042953 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -50.428 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -587.225676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568589 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.006 local terms energy: -156.857926 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -542.338212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.338212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.649219 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.067 local terms energy: -150.143794 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -524.881761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069825 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -145.367 Base-Backbone interact. energy: 1.404 local terms energy: -141.523276 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.871 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -476.001364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.001364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.163892 (E_RNA) where: Base-Base interactions energy: -356.515 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.693 local terms energy: -127.955799 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -494.710233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.710233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.365529 (E_RNA) where: Base-Base interactions energy: -368.549 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.264 local terms energy: -128.552072 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -471.125600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.125600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.280736 (E_RNA) where: Base-Base interactions energy: -338.473 where: short stacking energy: -123.907 Base-Backbone interact. energy: -0.814 local terms energy: -137.993534 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 6.155 (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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -430.169328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.169328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.508777 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.869 local terms energy: -115.962605 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 15.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -443.267415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.267415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.223572 (E_RNA) where: Base-Base interactions energy: -330.947 where: short stacking energy: -125.073 Base-Backbone interact. energy: 1.307 local terms energy: -119.584142 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 5.956 (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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -346.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.773939 (E_RNA) where: Base-Base interactions energy: -250.190 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.845 local terms energy: -113.739131 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 17.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -612.796324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.796324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.930945 (E_RNA) where: Base-Base interactions energy: -450.460 where: short stacking energy: -175.606 Base-Backbone interact. energy: -0.001 local terms energy: -162.470619 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -51.215 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: 23 Temperature: 0.950000 Total energy: -596.141165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640839 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.046 local terms energy: -159.519304 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -52.016 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: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -541.070717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.070717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.421482 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.062 local terms energy: -146.804384 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 1.351 (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: 23 Temperature: 1.050000 Total energy: -532.174362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.392023 (E_RNA) where: Base-Base interactions energy: -382.780 where: short stacking energy: -141.841 Base-Backbone interact. energy: 0.459 local terms energy: -152.071348 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.458420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.458420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912766 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.392 local terms energy: -147.300137 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 5.454 (S_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: 23 Temperature: 1.150000 Total energy: -482.065532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.065532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.986010 (E_RNA) where: Base-Base interactions energy: -358.808 where: short stacking energy: -135.205 Base-Backbone interact. energy: -0.969 local terms energy: -129.208992 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 6.920 (S_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: 23 Temperature: 1.200000 Total energy: -483.302942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.302942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.758359 (E_RNA) where: Base-Base interactions energy: -351.330 where: short stacking energy: -124.933 Base-Backbone interact. energy: -0.176 local terms energy: -136.252428 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -39.066 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -445.384152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.384152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.305363 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -124.958 Base-Backbone interact. energy: 3.419 local terms energy: -128.531929 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -391.048673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.048673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.128230 (E_RNA) where: Base-Base interactions energy: -306.300 where: short stacking energy: -118.602 Base-Backbone interact. energy: -1.786 local terms energy: -97.042298 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 14.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -354.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317144 (E_RNA) where: Base-Base interactions energy: -262.126 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.758 local terms energy: -109.433474 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -604.537951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657220 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.026 local terms energy: -161.849718 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -595.350726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554735 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.001 local terms energy: -153.739979 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -543.284098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.284098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.052744 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.158 local terms energy: -141.875173 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -41.195 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -527.646463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.646463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.243932 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -148.143 Base-Backbone interact. energy: 2.216 local terms energy: -137.316382 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -508.230418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.409958 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.620 local terms energy: -130.345011 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 4.180 (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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -493.013923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.013923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.378287 (E_RNA) where: Base-Base interactions energy: -363.704 where: short stacking energy: -136.713 Base-Backbone interact. energy: 1.242 local terms energy: -138.916182 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -537.183704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.183704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.313020 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -150.562 Base-Backbone interact. energy: -0.507 local terms energy: -125.993189 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -40.738 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -457.216915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.216915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.840781 (E_RNA) where: Base-Base interactions energy: -336.854 where: short stacking energy: -132.192 Base-Backbone interact. energy: 0.209 local terms energy: -124.564787 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -348.388998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.388998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.159821 (E_RNA) where: Base-Base interactions energy: -259.833 where: short stacking energy: -101.093 Base-Backbone interact. energy: -1.513 local terms energy: -107.814198 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 20.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -420.566245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.566245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.278308 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -115.685 Base-Backbone interact. energy: -1.671 local terms energy: -120.929973 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 18.712 (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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -604.519261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.622869 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.000 local terms energy: -163.679361 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -557.761474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.761474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.028418 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.219 local terms energy: -146.887434 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -598.403625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534343 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.001 local terms energy: -157.618841 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -502.185002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.185002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.897961 (E_RNA) where: Base-Base interactions energy: -364.946 where: short stacking energy: -124.383 Base-Backbone interact. energy: -0.050 local terms energy: -140.902222 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 3.713 (S_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: 25 Temperature: 1.100000 Total energy: -522.765176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.765176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.133640 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.809 local terms energy: -137.591750 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 1.368 (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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -559.476185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855354 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.647 local terms energy: -146.070388 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -465.490898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.490898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.617637 (E_RNA) where: Base-Base interactions energy: -340.995 where: short stacking energy: -131.282 Base-Backbone interact. energy: 0.123 local terms energy: -134.745066 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -455.796498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.796498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.571981 (E_RNA) where: Base-Base interactions energy: -327.083 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.151 local terms energy: -133.337610 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -336.099657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.099657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.892392 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -89.427 Base-Backbone interact. energy: -0.628 local terms energy: -102.122567 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 18.793 (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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -401.641884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.641884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.514627 (E_RNA) where: Base-Base interactions energy: -315.332 where: short stacking energy: -113.867 Base-Backbone interact. energy: -2.898 local terms energy: -105.284984 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 21.873 (S_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: 26 Temperature: 0.900000 Total energy: -607.257752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305587 (E_RNA) where: Base-Base interactions energy: -443.540 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.036 local terms energy: -163.729702 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -50.084 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -540.368376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.368376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.819692 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.291 local terms energy: -152.399239 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -593.596419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243049 (E_RNA) where: Base-Base interactions energy: -439.155 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.043 local terms energy: -155.045567 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.228 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -518.955374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.955374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977813 (E_RNA) where: Base-Base interactions energy: -379.051 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.071 local terms energy: -144.856194 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 5.022 (S_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: 26 Temperature: 1.100000 Total energy: -567.155934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.155934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.545551 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.007 local terms energy: -153.581071 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -514.918593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.918593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.355831 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -143.266 Base-Backbone interact. energy: 0.965 local terms energy: -138.287103 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 2.437 (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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -491.103114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.103114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.675304 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.053 local terms energy: -132.182480 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -455.518532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.518532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.406097 (E_RNA) where: Base-Base interactions energy: -351.367 where: short stacking energy: -134.786 Base-Backbone interact. energy: -1.649 local terms energy: -108.390147 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -392.287576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.287576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.305019 (E_RNA) where: Base-Base interactions energy: -294.599 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.788 local terms energy: -112.917561 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 16.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -340.864500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.864500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.265910 (E_RNA) where: Base-Base interactions energy: -265.117 where: short stacking energy: -100.143 Base-Backbone interact. energy: -1.428 local terms energy: -92.721088 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 18.401 (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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -603.345494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639015 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.003 local terms energy: -164.170299 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -608.551051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.551051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858819 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.010 local terms energy: -163.547061 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -49.604 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -538.679573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.679573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011287 (E_RNA) where: Base-Base interactions energy: -395.863 where: short stacking energy: -154.691 Base-Backbone interact. energy: 0.291 local terms energy: -147.439589 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -569.581180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.581180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735181 (E_RNA) where: Base-Base interactions energy: -424.624 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.008 local terms energy: -145.103824 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -47.336 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -500.590206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.590206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.185006 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -137.638 Base-Backbone interact. energy: 2.801 local terms energy: -141.737836 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -499.254106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.254106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.995116 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.416 local terms energy: -136.118908 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 1.741 (S_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: -505.644546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.644546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.404936 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -140.928 Base-Backbone interact. energy: 3.635 local terms energy: -133.339429 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.926 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -476.344028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.344028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.957928 (E_RNA) where: Base-Base interactions energy: -346.152 where: short stacking energy: -133.912 Base-Backbone interact. energy: -2.062 local terms energy: -133.744022 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -389.504389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.504389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.910138 (E_RNA) where: Base-Base interactions energy: -287.812 where: short stacking energy: -111.859 Base-Backbone interact. energy: 0.831 local terms energy: -119.928919 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 17.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -366.346000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.346000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.638295 (E_RNA) where: Base-Base interactions energy: -282.045 where: short stacking energy: -108.020 Base-Backbone interact. energy: -1.658 local terms energy: -109.935856 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 27.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -608.683607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.159051 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.000 local terms energy: -171.084469 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.720 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -602.715024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896007 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.013 local terms energy: -154.082544 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -580.300678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.635373 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.426 local terms energy: -153.068993 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -45.463 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -529.243424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.243424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.839975 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.251 local terms energy: -138.736964 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.929 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -534.369189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.746727 (E_RNA) where: Base-Base interactions energy: -394.434 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.579 local terms energy: -140.734229 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -491.522857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.895718 (E_RNA) where: Base-Base interactions energy: -346.346 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.043 local terms energy: -147.507056 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -462.239320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.239320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.530528 (E_RNA) where: Base-Base interactions energy: -341.448 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.443 local terms energy: -129.639726 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 9.291 (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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -484.787354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.787354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.768652 (E_RNA) where: Base-Base interactions energy: -364.766 where: short stacking energy: -139.203 Base-Backbone interact. energy: 1.837 local terms energy: -123.839225 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 1.981 (S_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: 28 Temperature: 1.300000 Total energy: -389.685879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.685879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.685569 (E_RNA) where: Base-Base interactions energy: -299.437 where: short stacking energy: -114.706 Base-Backbone interact. energy: 3.284 local terms energy: -109.532104 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 16.000 (S_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: -321.758631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.758631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.577614 (E_RNA) where: Base-Base interactions energy: -234.078 where: short stacking energy: -93.766 Base-Backbone interact. energy: 2.336 local terms energy: -105.835446 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 15.819 (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: 29 Temperature: 0.900000 Total energy: -601.125958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.125958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656799 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.631 local terms energy: -167.896393 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -606.994634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.043940 (E_RNA) where: Base-Base interactions energy: -445.200 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.004 local terms energy: -161.839444 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -594.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516910 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.752 local terms energy: -160.226119 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -530.439566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868209 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -147.587 Base-Backbone interact. energy: 0.272 local terms energy: -142.024812 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -525.300058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.300058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694745 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.437 local terms energy: -136.015149 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -36.977 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -477.926740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.926740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.523142 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.969 local terms energy: -139.110021 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -483.000470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.234571 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -132.253 Base-Backbone interact. energy: -0.059 local terms energy: -134.604124 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -490.112621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.719747 (E_RNA) where: Base-Base interactions energy: -359.690 where: short stacking energy: -137.476 Base-Backbone interact. energy: -1.413 local terms energy: -131.617445 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -389.719262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.719262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.612784 (E_RNA) where: Base-Base interactions energy: -288.988 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.362 local terms energy: -107.263192 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -336.401525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.401525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.083669 (E_RNA) where: Base-Base interactions energy: -257.431 where: short stacking energy: -89.760 Base-Backbone interact. energy: -1.927 local terms energy: -96.725920 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.675581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.675581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.719746 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.031 local terms energy: -162.245819 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -606.398786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595422 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.014 local terms energy: -165.578138 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -582.851822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.993211 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.006 local terms energy: -151.647329 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -46.308 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: 30 Temperature: 1.050000 Total energy: -538.243411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.304748 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.048 local terms energy: -139.133229 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -484.716593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.302824 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.184 local terms energy: -132.438688 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 12.586 (S_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: 30 Temperature: 1.150000 Total energy: -506.103764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.745922 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -127.945 Base-Backbone interact. energy: -0.365 local terms energy: -131.112157 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 2.642 (S_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: 30 Temperature: 1.200000 Total energy: -518.963086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.963086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.545685 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -136.335 Base-Backbone interact. energy: -1.306 local terms energy: -140.862334 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -471.871975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.871975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345762 (E_RNA) where: Base-Base interactions energy: -343.050 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.363 local terms energy: -133.932329 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -409.392154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.392154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.735706 (E_RNA) where: Base-Base interactions energy: -297.898 where: short stacking energy: -109.661 Base-Backbone interact. energy: -0.008 local terms energy: -116.829872 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 5.344 (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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -341.906165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.906165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.169159 (E_RNA) where: Base-Base interactions energy: -247.170 where: short stacking energy: -90.056 Base-Backbone interact. energy: -1.717 local terms energy: -108.282002 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 15.263 (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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -609.759329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833229 (E_RNA) where: Base-Base interactions energy: -448.011 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.006 local terms energy: -161.816865 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -590.189317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368637 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -164.997 Base-Backbone interact. energy: 1.171 local terms energy: -156.816490 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -603.490106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760723 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.004 local terms energy: -169.598056 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -533.612923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.553895 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.866 local terms energy: -152.293407 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -489.850248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.850248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885375 (E_RNA) where: Base-Base interactions energy: -365.087 where: short stacking energy: -135.641 Base-Backbone interact. energy: -1.875 local terms energy: -129.924015 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 7.035 (S_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: 31 Temperature: 1.150000 Total energy: -505.332948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.332948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.997257 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -141.549 Base-Backbone interact. energy: 1.169 local terms energy: -133.703195 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 1.664 (S_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: 31 Temperature: 1.200000 Total energy: -520.885030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.885030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.708722 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -146.422 Base-Backbone interact. energy: -1.242 local terms energy: -136.461974 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -481.918858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.918858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.121917 (E_RNA) where: Base-Base interactions energy: -360.508 where: short stacking energy: -131.363 Base-Backbone interact. energy: 0.377 local terms energy: -124.991285 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -405.870219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.870219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.370666 (E_RNA) where: Base-Base interactions energy: -286.662 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.754 local terms energy: -127.954888 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 9.500 (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: 31 Temperature: 1.350000 Total energy: -331.704422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.212775 (E_RNA) where: Base-Base interactions energy: -256.453 where: short stacking energy: -85.508 Base-Backbone interact. energy: -1.413 local terms energy: -87.346830 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 13.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -592.729308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083661 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.039 local terms energy: -156.722270 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.828 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: 32 Temperature: 0.950000 Total energy: -600.988504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.988504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086204 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.002 local terms energy: -163.079509 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -588.089418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379462 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.002 local terms energy: -157.460992 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -534.993716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.331997 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -149.380 Base-Backbone interact. energy: 0.327 local terms energy: -142.389856 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -516.806141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.806141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503055 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -133.388 Base-Backbone interact. energy: 0.086 local terms energy: -139.951174 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -35.968 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -477.034966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.691623 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -125.661 Base-Backbone interact. energy: -1.327 local terms energy: -133.012151 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -506.235281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.235281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.396109 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -135.133 Base-Backbone interact. energy: 4.243 local terms energy: -149.967795 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -467.431701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.082913 (E_RNA) where: Base-Base interactions energy: -348.444 where: short stacking energy: -129.574 Base-Backbone interact. energy: -0.034 local terms energy: -120.604679 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -400.655392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.655392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.556911 (E_RNA) where: Base-Base interactions energy: -283.219 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.326 local terms energy: -127.012468 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 9.902 (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: 32 Temperature: 1.350000 Total energy: -353.379332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.177377 (E_RNA) where: Base-Base interactions energy: -275.613 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.318 local terms energy: -102.246696 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 24.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -589.963997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.963997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.303771 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.005 local terms energy: -150.882922 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -601.602161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.994058 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.043 local terms energy: -163.540680 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -591.212304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.212304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609359 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.062 local terms energy: -159.770045 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -541.298529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.203412 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.396 local terms energy: -145.026978 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 1.905 (S_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: 33 Temperature: 1.100000 Total energy: -510.731811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.731811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.160418 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -131.765 Base-Backbone interact. energy: -0.083 local terms energy: -133.496947 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -35.996 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -518.969958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.969958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.551931 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -139.034 Base-Backbone interact. energy: 0.005 local terms energy: -143.276967 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.486 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -469.564327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.564327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.099755 (E_RNA) where: Base-Base interactions energy: -340.890 where: short stacking energy: -128.534 Base-Backbone interact. energy: 0.523 local terms energy: -138.732943 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -467.184801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.741393 (E_RNA) where: Base-Base interactions energy: -363.747 where: short stacking energy: -135.664 Base-Backbone interact. energy: 2.877 local terms energy: -107.871468 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -405.635605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.635605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.390072 (E_RNA) where: Base-Base interactions energy: -305.135 where: short stacking energy: -102.204 Base-Backbone interact. energy: 2.712 local terms energy: -106.966716 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -375.549825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.549825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.719101 (E_RNA) where: Base-Base interactions energy: -286.114 where: short stacking energy: -109.611 Base-Backbone interact. energy: 2.055 local terms energy: -100.660732 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -611.951640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.951640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.286765 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -176.423 Base-Backbone interact. energy: -0.156 local terms energy: -165.187922 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -583.571362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.571362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828456 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.134 local terms energy: -154.560691 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.768 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -593.788158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193098 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.126 local terms energy: -153.981187 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -555.741844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.741844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.126358 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.331 local terms energy: -149.645349 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -43.183 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -529.572221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.572221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692456 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -148.031 Base-Backbone interact. energy: 2.737 local terms energy: -147.867175 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -38.519 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -518.549806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.549806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.329162 (E_RNA) where: Base-Base interactions energy: -380.219 where: short stacking energy: -147.262 Base-Backbone interact. energy: 0.925 local terms energy: -141.035009 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -470.185474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.185474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.049460 (E_RNA) where: Base-Base interactions energy: -341.093 where: short stacking energy: -128.666 Base-Backbone interact. energy: -1.317 local terms energy: -136.639124 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -450.891945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.891945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.371156 (E_RNA) where: Base-Base interactions energy: -339.909 where: short stacking energy: -127.623 Base-Backbone interact. energy: -0.055 local terms energy: -115.407276 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -413.325408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.325408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.434179 (E_RNA) where: Base-Base interactions energy: -296.158 where: short stacking energy: -112.300 Base-Backbone interact. energy: 1.162 local terms energy: -122.437942 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -353.387762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.387762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.522058 (E_RNA) where: Base-Base interactions energy: -259.776 where: short stacking energy: -92.018 Base-Backbone interact. energy: -1.570 local terms energy: -107.176370 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 15.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -606.903149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.903149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978247 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.001 local terms energy: -169.379436 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -607.547654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.547654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722552 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.002 local terms energy: -165.844014 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -582.263185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331250 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.009 local terms energy: -145.171355 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -532.769952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.769952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266856 (E_RNA) where: Base-Base interactions energy: -397.525 where: short stacking energy: -146.324 Base-Backbone interact. energy: 1.641 local terms energy: -137.382911 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -39.813 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -538.340119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.340119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.565251 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -145.106 Base-Backbone interact. energy: 1.730 local terms energy: -142.376727 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -43.336 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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -479.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.179578 (E_RNA) where: Base-Base interactions energy: -344.865 where: short stacking energy: -127.680 Base-Backbone interact. energy: -1.920 local terms energy: -137.394406 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 5.103 (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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -513.009687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.009687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.518239 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.121 local terms energy: -143.982108 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 1.509 (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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -408.817667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.817667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.141130 (E_RNA) where: Base-Base interactions energy: -293.539 where: short stacking energy: -111.872 Base-Backbone interact. energy: -1.085 local terms energy: -122.517258 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 8.323 (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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -445.264547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.264547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.974589 (E_RNA) where: Base-Base interactions energy: -335.157 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.252 local terms energy: -114.565029 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -384.904968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.904968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.316517 (E_RNA) where: Base-Base interactions energy: -295.760 where: short stacking energy: -99.089 Base-Backbone interact. energy: -1.915 local terms energy: -98.642001 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 11.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -608.908991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.120352 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.001 local terms energy: -170.627008 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -50.850 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: 36 Temperature: 0.950000 Total energy: -613.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.158982 (E_RNA) where: Base-Base interactions energy: -447.738 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.001 local terms energy: -166.420189 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -581.272956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740620 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.004 local terms energy: -153.006071 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -514.519539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.519539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524958 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -140.960 Base-Backbone interact. energy: -1.356 local terms energy: -134.369618 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -541.293560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.293560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932555 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -151.953 Base-Backbone interact. energy: 1.005 local terms energy: -143.667082 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -483.642388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.642388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.479746 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -132.019 Base-Backbone interact. energy: -1.463 local terms energy: -138.708648 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 7.837 (S_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: -436.674443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.674443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.186031 (E_RNA) where: Base-Base interactions energy: -320.232 where: short stacking energy: -116.133 Base-Backbone interact. energy: -0.227 local terms energy: -120.726698 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 4.512 (S_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: 36 Temperature: 1.250000 Total energy: -497.474188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.327700 (E_RNA) where: Base-Base interactions energy: -375.310 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.320 local terms energy: -123.697793 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -447.821938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.821938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.681433 (E_RNA) where: Base-Base interactions energy: -337.339 where: short stacking energy: -123.269 Base-Backbone interact. energy: 1.740 local terms energy: -119.082151 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -387.949310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.949310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.018718 (E_RNA) where: Base-Base interactions energy: -289.839 where: short stacking energy: -113.207 Base-Backbone interact. energy: -1.363 local terms energy: -107.816633 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 11.069 (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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -608.296345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.296345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439610 (E_RNA) where: Base-Base interactions energy: -450.002 where: short stacking energy: -173.995 Base-Backbone interact. energy: -0.003 local terms energy: -158.435411 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -589.365467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.365467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739554 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.005 local terms energy: -162.615081 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -601.175607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.332236 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.004 local terms energy: -165.323770 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -548.906515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265651 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -147.468 Base-Backbone interact. energy: 0.043 local terms energy: -145.589088 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -530.475634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114144 (E_RNA) where: Base-Base interactions energy: -388.171 where: short stacking energy: -145.983 Base-Backbone interact. energy: 0.587 local terms energy: -144.529665 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -483.561471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.561471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936126 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -132.212 Base-Backbone interact. energy: -1.059 local terms energy: -131.134275 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 7.375 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -440.347252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.094971 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -116.062 Base-Backbone interact. energy: 3.487 local terms energy: -119.236574 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -414.407836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.407836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.834812 (E_RNA) where: Base-Base interactions energy: -321.684 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.064 local terms energy: -101.086953 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -487.671907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.671907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.980777 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -143.149 Base-Backbone interact. energy: 1.397 local terms energy: -122.033477 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -386.751808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.751808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.343052 (E_RNA) where: Base-Base interactions energy: -293.073 where: short stacking energy: -110.602 Base-Backbone interact. energy: 0.223 local terms energy: -100.493588 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 6.591 (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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -606.418686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669656 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.104 local terms energy: -166.550415 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -592.800064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281546 (E_RNA) where: Base-Base interactions energy: -437.924 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.033 local terms energy: -155.325125 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -586.123881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179411 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -168.078 Base-Backbone interact. energy: 2.818 local terms energy: -160.629907 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -547.517918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384951 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -147.837 Base-Backbone interact. energy: 0.029 local terms energy: -151.768639 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -43.121 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -534.578630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.578630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809729 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -142.929 Base-Backbone interact. energy: 2.134 local terms energy: -139.240318 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -478.908119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.908119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.639141 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -133.489 Base-Backbone interact. energy: -1.560 local terms energy: -130.524143 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 6.731 (S_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: 38 Temperature: 1.200000 Total energy: -459.430659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.430659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.557872 (E_RNA) where: Base-Base interactions energy: -332.145 where: short stacking energy: -114.964 Base-Backbone interact. energy: 1.976 local terms energy: -131.388945 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 2.127 (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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -450.178199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.178199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.617564 (E_RNA) where: Base-Base interactions energy: -328.448 where: short stacking energy: -112.618 Base-Backbone interact. energy: 0.959 local terms energy: -127.128474 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 4.439 (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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -482.723999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.723999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.452981 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.309 local terms energy: -125.261336 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -396.890851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.890851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.483710 (E_RNA) where: Base-Base interactions energy: -289.652 where: short stacking energy: -102.898 Base-Backbone interact. energy: -1.703 local terms energy: -119.128593 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 13.593 (S_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: -592.309933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.309933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462162 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.176 local terms energy: -151.206099 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -598.062384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.140949 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.124 local terms energy: -164.360541 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.845 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: 39 Temperature: 1.000000 Total energy: -598.437843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.437843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512534 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.239 local terms energy: -161.050259 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -555.513840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.513840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.073733 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -153.117 Base-Backbone interact. energy: 1.859 local terms energy: -151.504481 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -535.935450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.935450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409690 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.016 local terms energy: -145.061384 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -465.081010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.081010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116115 (E_RNA) where: Base-Base interactions energy: -345.965 where: short stacking energy: -130.123 Base-Backbone interact. energy: -1.108 local terms energy: -124.962231 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -446.358048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.358048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.864262 (E_RNA) where: Base-Base interactions energy: -326.245 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.487 local terms energy: -123.132287 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -489.665406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.967263 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -141.274 Base-Backbone interact. energy: 0.408 local terms energy: -123.827336 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -429.421198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.881805 (E_RNA) where: Base-Base interactions energy: -321.332 where: short stacking energy: -114.578 Base-Backbone interact. energy: 0.275 local terms energy: -112.824650 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -391.152267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.152267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.208551 (E_RNA) where: Base-Base interactions energy: -295.892 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.658 local terms energy: -99.658542 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 5.056 (S_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: 40 Temperature: 0.900000 Total energy: -605.813403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.813403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014036 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.004 local terms energy: -162.861133 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -588.841230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.843407 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.122 local terms energy: -154.662599 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -592.981215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212811 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.165 local terms energy: -164.148937 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -539.896777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.896777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372267 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -147.578 Base-Backbone interact. energy: 1.773 local terms energy: -145.408871 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -41.919 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -543.666156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.666156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266019 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.392 local terms energy: -138.915622 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -468.339368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.339368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.490647 (E_RNA) where: Base-Base interactions energy: -340.933 where: short stacking energy: -134.027 Base-Backbone interact. energy: -0.443 local terms energy: -136.114185 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -502.551320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.551320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.078280 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -135.982 Base-Backbone interact. energy: 0.596 local terms energy: -125.253586 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -442.027221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.027221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.145884 (E_RNA) where: Base-Base interactions energy: -322.061 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.704 local terms energy: -120.380677 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -411.483671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.483671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.155322 (E_RNA) where: Base-Base interactions energy: -318.594 where: short stacking energy: -109.787 Base-Backbone interact. energy: 0.546 local terms energy: -101.108104 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -427.691273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.691273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.341729 (E_RNA) where: Base-Base interactions energy: -305.693 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.033 local terms energy: -125.615739 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -34.757 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -609.043181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.043181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.348360 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -165.627 Base-Backbone interact. energy: 0.743 local terms energy: -166.292282 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.406 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: 41 Temperature: 0.950000 Total energy: -600.637846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.823446 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.001 local terms energy: -157.137994 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -576.334889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.334889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.683684 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.000 local terms energy: -150.460644 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -544.348995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.348995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919510 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -144.952 Base-Backbone interact. energy: 0.155 local terms energy: -152.227962 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -533.464064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.464064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.957849 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.439 local terms energy: -143.342278 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -41.701 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -498.132263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.654042 (E_RNA) where: Base-Base interactions energy: -369.769 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.324 local terms energy: -128.561112 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -463.922310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.922310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.782964 (E_RNA) where: Base-Base interactions energy: -348.439 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.792 local terms energy: -124.551974 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 9.861 (S_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: 41 Temperature: 1.250000 Total energy: -482.293401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.293401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.089676 (E_RNA) where: Base-Base interactions energy: -351.785 where: short stacking energy: -128.784 Base-Backbone interact. energy: -1.284 local terms energy: -134.372344 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -431.286810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.286810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.079784 (E_RNA) where: Base-Base interactions energy: -325.188 where: short stacking energy: -119.046 Base-Backbone interact. energy: 0.366 local terms energy: -114.256872 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -431.015558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.015558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.161333 (E_RNA) where: Base-Base interactions energy: -310.356 where: short stacking energy: -119.500 Base-Backbone interact. energy: 0.391 local terms energy: -127.196073 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -604.484353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.783650 (E_RNA) where: Base-Base interactions energy: -447.480 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.003 local terms energy: -157.424936 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -600.671852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.671852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924604 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.214 local terms energy: -162.280367 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.428 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -571.447105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921576 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.001 local terms energy: -146.783587 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -562.899165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.899165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196341 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.818 local terms energy: -147.182286 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -542.046039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.508654 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.021 local terms energy: -130.340266 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -508.241411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.241411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.157666 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -136.953 Base-Backbone interact. energy: 2.306 local terms energy: -131.141034 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -497.272070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.797715 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.997 local terms energy: -123.217265 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -458.329230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.329230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.973732 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -131.490 Base-Backbone interact. energy: -0.635 local terms energy: -128.463444 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 6.645 (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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -457.328395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.624999 (E_RNA) where: Base-Base interactions energy: -351.164 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.383 local terms energy: -110.077504 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -406.695503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.695503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.371832 (E_RNA) where: Base-Base interactions energy: -302.329 where: short stacking energy: -109.744 Base-Backbone interact. energy: 0.518 local terms energy: -113.560662 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 8.676 (S_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: 43 Temperature: 0.900000 Total energy: -617.094180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.094180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.245400 (E_RNA) where: Base-Base interactions energy: -449.672 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.003 local terms energy: -168.073303 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -585.028974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097403 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.007 local terms energy: -152.097564 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -50.268 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -593.367972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437975 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.004 local terms energy: -162.841134 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -542.101274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.101274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.594619 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -149.398 Base-Backbone interact. energy: 5.078 local terms energy: -145.678726 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -568.363511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.363511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045066 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.001 local terms energy: -150.936158 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -509.975744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.697672 (E_RNA) where: Base-Base interactions energy: -379.142 where: short stacking energy: -143.186 Base-Backbone interact. energy: -0.606 local terms energy: -131.949852 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -466.248441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.448494 (E_RNA) where: Base-Base interactions energy: -340.486 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.376 local terms energy: -129.587242 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 4.200 (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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -454.114688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.114688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.427050 (E_RNA) where: Base-Base interactions energy: -325.775 where: short stacking energy: -122.173 Base-Backbone interact. energy: -0.767 local terms energy: -131.885439 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -447.415576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.415576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.821675 (E_RNA) where: Base-Base interactions energy: -330.721 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.570 local terms energy: -127.531114 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 11.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -416.402951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.402951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.827668 (E_RNA) where: Base-Base interactions energy: -300.759 where: short stacking energy: -114.150 Base-Backbone interact. energy: 0.475 local terms energy: -121.543676 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 5.425 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -614.089809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.089809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.283116 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.003 local terms energy: -173.226737 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -594.849202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.099765 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.010 local terms energy: -164.651494 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.452 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: 44 Temperature: 1.000000 Total energy: -599.030325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226685 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.001 local terms energy: -158.556794 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -545.915351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.915351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.359535 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -148.422 Base-Backbone interact. energy: 4.450 local terms energy: -141.046292 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -559.964490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.476725 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.002 local terms energy: -147.087537 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -508.467451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.467451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820336 (E_RNA) where: Base-Base interactions energy: -383.397 where: short stacking energy: -143.132 Base-Backbone interact. energy: 4.770 local terms energy: -132.193146 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 2.353 (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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -458.913124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.913124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.709021 (E_RNA) where: Base-Base interactions energy: -341.322 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.863 local terms energy: -120.524274 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -492.372802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.372802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.047727 (E_RNA) where: Base-Base interactions energy: -364.970 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.457 local terms energy: -129.621302 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -448.741276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.741276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.296875 (E_RNA) where: Base-Base interactions energy: -337.878 where: short stacking energy: -121.209 Base-Backbone interact. energy: -1.233 local terms energy: -118.185902 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -397.983465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.983465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.563872 (E_RNA) where: Base-Base interactions energy: -298.405 where: short stacking energy: -108.680 Base-Backbone interact. energy: -0.293 local terms energy: -104.865861 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -618.767430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.767430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.803367 (E_RNA) where: Base-Base interactions energy: -447.005 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.004 local terms energy: -172.816247 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -607.238058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261766 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.001 local terms energy: -165.943289 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -49.013 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -591.436654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767595 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.002 local terms energy: -154.964086 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -572.444028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.007414 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.034 local terms energy: -150.996559 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -548.961813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.961813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094901 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -149.805 Base-Backbone interact. energy: 4.022 local terms energy: -147.436604 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -468.277933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.277933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.592755 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -115.460 Base-Backbone interact. energy: -0.023 local terms energy: -129.295293 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -518.413979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.413979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.037428 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.069 local terms energy: -140.581293 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -40.520 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -487.309100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.309100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.931033 (E_RNA) where: Base-Base interactions energy: -354.489 where: short stacking energy: -129.222 Base-Backbone interact. energy: 0.791 local terms energy: -138.233102 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 4.622 (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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -452.264666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.264666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.858333 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.097 local terms energy: -121.367987 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 6.594 (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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -392.862650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.862650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.644647 (E_RNA) where: Base-Base interactions energy: -280.556 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.232 local terms energy: -120.168819 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -611.016982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.016982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.093475 (E_RNA) where: Base-Base interactions energy: -442.774 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.002 local terms energy: -168.317735 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -604.529232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.529232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561672 (E_RNA) where: Base-Base interactions energy: -438.550 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.000 local terms energy: -167.877235 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -578.028754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.212308 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.578 local terms energy: -144.590264 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -576.697867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.930824 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.006 local terms energy: -151.694842 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.573 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -554.899326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.899326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570074 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -148.782 Base-Backbone interact. energy: 2.405 local terms energy: -147.412088 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -40.051 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -461.663505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.663505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580793 (E_RNA) where: Base-Base interactions energy: -339.357 where: short stacking energy: -131.332 Base-Backbone interact. energy: 1.764 local terms energy: -128.988337 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 4.917 (S_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: -494.268798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.268798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.130822 (E_RNA) where: Base-Base interactions energy: -367.737 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.931 local terms energy: -132.096801 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -504.398248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.398248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.607408 (E_RNA) where: Base-Base interactions energy: -367.729 where: short stacking energy: -135.036 Base-Backbone interact. energy: 1.238 local terms energy: -139.116512 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -453.248506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.248506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.422530 (E_RNA) where: Base-Base interactions energy: -333.816 where: short stacking energy: -119.682 Base-Backbone interact. energy: -1.603 local terms energy: -130.003915 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 12.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -392.660914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.379023 (E_RNA) where: Base-Base interactions energy: -287.795 where: short stacking energy: -91.036 Base-Backbone interact. energy: 0.232 local terms energy: -109.816781 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 4.718 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -610.496881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.496881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.592836 (E_RNA) where: Base-Base interactions energy: -447.677 where: short stacking energy: -173.629 Base-Backbone interact. energy: -0.001 local terms energy: -162.914549 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.139 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -607.194062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280102 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.000 local terms energy: -160.074715 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -577.358707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.771783 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.002 local terms energy: -154.325599 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -584.207215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536093 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.004 local terms energy: -161.388532 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.223 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -527.013632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.258365 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.222 local terms energy: -140.603805 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -497.907377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.907377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.661425 (E_RNA) where: Base-Base interactions energy: -362.251 where: short stacking energy: -126.042 Base-Backbone interact. energy: -0.493 local terms energy: -136.934744 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -487.737995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.737995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.167723 (E_RNA) where: Base-Base interactions energy: -360.153 where: short stacking energy: -139.367 Base-Backbone interact. energy: 0.098 local terms energy: -131.183339 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -495.418335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.418335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425961 (E_RNA) where: Base-Base interactions energy: -366.965 where: short stacking energy: -137.895 Base-Backbone interact. energy: 1.749 local terms energy: -131.209441 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -459.396881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.396881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.036945 (E_RNA) where: Base-Base interactions energy: -338.804 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.550 local terms energy: -123.683212 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -381.122636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.122636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324696 (E_RNA) where: Base-Base interactions energy: -284.876 where: short stacking energy: -110.480 Base-Backbone interact. energy: 3.187 local terms energy: -109.634740 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 10.202 (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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -600.897057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955931 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.001 local terms energy: -159.575144 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.059 (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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -602.599268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.807300 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.001 local terms energy: -162.129533 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -52.414 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -595.966001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209830 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.128 local terms energy: -155.134118 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -571.613257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254838 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.000 local terms energy: -145.816825 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -507.958990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.958990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.718969 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -144.137 Base-Backbone interact. energy: -1.924 local terms energy: -131.635199 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -40.541 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -537.818898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.818898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885896 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -148.845 Base-Backbone interact. energy: 3.905 local terms energy: -147.844265 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -42.338 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -497.767416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.767416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565373 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.156 local terms energy: -122.031669 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -456.361861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.361861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.573264 (E_RNA) where: Base-Base interactions energy: -336.304 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.356 local terms energy: -121.913473 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -375.812819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.812819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.056738 (E_RNA) where: Base-Base interactions energy: -278.807 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.720 local terms energy: -107.529715 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 11.244 (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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -446.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.071057 (E_RNA) where: Base-Base interactions energy: -334.718 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.721 local terms energy: -116.465478 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -610.020969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.203378 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.240 local terms energy: -164.706730 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -610.655770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.655770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.881027 (E_RNA) where: Base-Base interactions energy: -441.980 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.007 local terms energy: -168.893875 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -606.033199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.346459 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -174.241 Base-Backbone interact. energy: -0.001 local terms energy: -170.046968 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -580.829793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.130757 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.027 local terms energy: -155.862802 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -510.793277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.793277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.994968 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.089 local terms energy: -137.204437 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 5.202 (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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -525.615179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.615179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.514018 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -146.165 Base-Backbone interact. energy: -1.284 local terms energy: -136.870550 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.899 (S_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: 49 Temperature: 1.200000 Total energy: -495.758206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.758206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.318131 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -131.582 Base-Backbone interact. energy: 0.005 local terms energy: -130.875100 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -471.964366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.964366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.445079 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.083 local terms energy: -119.833455 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -365.565793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.565793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.424367 (E_RNA) where: Base-Base interactions energy: -271.956 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.066 local terms energy: -108.402838 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 14.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -424.211863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.211863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.361417 (E_RNA) where: Base-Base interactions energy: -314.025 where: short stacking energy: -117.778 Base-Backbone interact. energy: -1.130 local terms energy: -114.435461 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -621.341579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.341579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.465768 (E_RNA) where: Base-Base interactions energy: -454.122 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.003 local terms energy: -167.341179 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -599.364874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633820 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.001 local terms energy: -161.885796 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -602.010559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.175991 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.000 local terms energy: -154.885804 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -50.277 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: 50 Temperature: 1.050000 Total energy: -570.235643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.235643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776765 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -160.504 Base-Backbone interact. energy: 0.245 local terms energy: -149.428235 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -533.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952147 (E_RNA) where: Base-Base interactions energy: -382.000 where: short stacking energy: -144.572 Base-Backbone interact. energy: -1.626 local terms energy: -151.325620 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -41.072 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -510.519122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.807843 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.374 local terms energy: -130.917455 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -506.947726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.947726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.994728 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -139.650 Base-Backbone interact. energy: 0.277 local terms energy: -125.073965 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -37.849 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -482.923755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.923755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.959807 (E_RNA) where: Base-Base interactions energy: -354.966 where: short stacking energy: -126.050 Base-Backbone interact. energy: 0.642 local terms energy: -131.411811 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -434.427436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.427436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.139086 (E_RNA) where: Base-Base interactions energy: -334.161 where: short stacking energy: -117.746 Base-Backbone interact. energy: 0.302 local terms energy: -110.279709 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -388.352045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.352045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.427843 (E_RNA) where: Base-Base interactions energy: -293.121 where: short stacking energy: -108.219 Base-Backbone interact. energy: 0.198 local terms energy: -103.505651 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -610.966790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.966790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.197846 (E_RNA) where: Base-Base interactions energy: -444.901 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.003 local terms energy: -166.293562 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -608.693363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.951746 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.122 local terms energy: -177.046981 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -52.028 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -592.277499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514954 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.007 local terms energy: -152.023415 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -573.063958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.063958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532150 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.002 local terms energy: -151.599732 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -539.357251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.357251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652721 (E_RNA) where: Base-Base interactions energy: -393.803 where: short stacking energy: -146.344 Base-Backbone interact. energy: 1.842 local terms energy: -148.691860 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -517.424016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.424016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587102 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -139.618 Base-Backbone interact. energy: 0.567 local terms energy: -140.175700 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.163 (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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -509.419774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.419774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.679951 (E_RNA) where: Base-Base interactions energy: -377.924 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.294 local terms energy: -136.461722 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -501.312400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.044427 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -139.653 Base-Backbone interact. energy: 1.600 local terms energy: -123.420961 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -450.870402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.870402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.902883 (E_RNA) where: Base-Base interactions energy: -341.966 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.047 local terms energy: -111.889313 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -348.629124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.629124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.905872 (E_RNA) where: Base-Base interactions energy: -254.527 where: short stacking energy: -97.053 Base-Backbone interact. energy: -2.008 local terms energy: -103.371256 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 11.277 (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: 52 Temperature: 0.900000 Total energy: -608.696601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.980391 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.239 local terms energy: -166.778049 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.496 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -607.160481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.160481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.511180 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.002 local terms energy: -171.130831 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -589.881951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.881951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306093 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.000 local terms energy: -167.603975 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -564.675891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.936291 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.004 local terms energy: -149.099915 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -534.605857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.373848 (E_RNA) where: Base-Base interactions energy: -392.310 where: short stacking energy: -140.929 Base-Backbone interact. energy: 0.060 local terms energy: -143.124127 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -37.947 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -536.287219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890356 (E_RNA) where: Base-Base interactions energy: -380.443 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.192 local terms energy: -156.255263 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.789 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -513.507330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.507330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.757636 (E_RNA) where: Base-Base interactions energy: -379.376 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.522 local terms energy: -136.859310 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 3.250 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -492.329819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.329819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.336187 (E_RNA) where: Base-Base interactions energy: -366.471 where: short stacking energy: -137.806 Base-Backbone interact. energy: -0.630 local terms energy: -128.794388 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -333.709182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.709182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.978911 (E_RNA) where: Base-Base interactions energy: -254.417 where: short stacking energy: -103.507 Base-Backbone interact. energy: 0.225 local terms energy: -98.786753 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 19.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -440.077240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.077240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.971908 (E_RNA) where: Base-Base interactions energy: -337.431 where: short stacking energy: -125.104 Base-Backbone interact. energy: -0.311 local terms energy: -107.230294 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.304039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.304039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.552593 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.000 local terms energy: -172.315097 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -51.753 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -601.897233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978513 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.041 local terms energy: -163.968083 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -593.027303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254086 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.002 local terms energy: -159.786864 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.614 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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -572.012001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223592 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -160.824 Base-Backbone interact. energy: 0.397 local terms energy: -152.894910 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -544.999058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.455515 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -148.280 Base-Backbone interact. energy: 0.117 local terms energy: -155.028777 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -38.922 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -530.979787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.833733 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -141.311 Base-Backbone interact. energy: -0.262 local terms energy: -144.335300 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 1.854 (S_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: 53 Temperature: 1.200000 Total energy: -509.749707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.749707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.475834 (E_RNA) where: Base-Base interactions energy: -370.122 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.113 local terms energy: -142.240075 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 2.726 (S_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: -502.585966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.585966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.002316 (E_RNA) where: Base-Base interactions energy: -360.321 where: short stacking energy: -137.874 Base-Backbone interact. energy: -0.378 local terms energy: -147.303111 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -331.327334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.327334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.963367 (E_RNA) where: Base-Base interactions energy: -241.588 where: short stacking energy: -87.521 Base-Backbone interact. energy: -1.227 local terms energy: -107.551529 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 18.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -448.201266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.201266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.991309 (E_RNA) where: Base-Base interactions energy: -333.736 where: short stacking energy: -119.139 Base-Backbone interact. energy: -0.383 local terms energy: -116.644864 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -604.815896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.815896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.928404 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.123 local terms energy: -161.791369 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -610.328072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.328072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.550952 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.001 local terms energy: -164.681739 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.649 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -604.310462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439351 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.001 local terms energy: -168.537301 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -570.589229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734713 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.012 local terms energy: -144.067512 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -528.194413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.194413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.614908 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.220 local terms energy: -145.682367 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -540.427959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.427959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272264 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.681 local terms energy: -139.657660 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -483.624541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.624541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222750 (E_RNA) where: Base-Base interactions energy: -372.257 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.712 local terms energy: -117.254129 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -498.250580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.250580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.122598 (E_RNA) where: Base-Base interactions energy: -378.687 where: short stacking energy: -142.415 Base-Backbone interact. energy: 4.155 local terms energy: -126.591375 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -449.418929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.418929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.676388 (E_RNA) where: Base-Base interactions energy: -342.100 where: short stacking energy: -125.882 Base-Backbone interact. energy: 0.612 local terms energy: -112.188396 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -309.986686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.986686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.794362 (E_RNA) where: Base-Base interactions energy: -216.423 where: short stacking energy: -86.828 Base-Backbone interact. energy: -0.406 local terms energy: -114.410463 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 20.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -607.416826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.416826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459975 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -168.711829 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -605.423823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.423823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682546 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.137 local terms energy: -164.771482 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -598.831147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937084 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.003 local terms energy: -164.183492 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -50.263 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -576.724975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031704 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.015 local terms energy: -155.644183 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -540.331543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481050 (E_RNA) where: Base-Base interactions energy: -403.154 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.041 local terms energy: -137.806280 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -544.218724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.218724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434109 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -151.494 Base-Backbone interact. energy: 0.345 local terms energy: -136.404891 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -38.804 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -484.164486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.847404 (E_RNA) where: Base-Base interactions energy: -353.572 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.901 local terms energy: -137.374142 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -498.027731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.027731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746640 (E_RNA) where: Base-Base interactions energy: -372.875 where: short stacking energy: -146.638 Base-Backbone interact. energy: 3.064 local terms energy: -130.936074 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -440.185016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.518691 (E_RNA) where: Base-Base interactions energy: -329.548 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.482 local terms energy: -119.488591 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 9.334 (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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -331.954805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.954805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.156651 (E_RNA) where: Base-Base interactions energy: -236.514 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.549 local terms energy: -110.094331 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 15.202 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -607.556675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.699685 (E_RNA) where: Base-Base interactions energy: -449.875 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.001 local terms energy: -157.824537 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -50.282 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -606.776891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787293 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.001 local terms energy: -163.924432 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.174 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -601.704259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.704259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788886 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.001 local terms energy: -159.523761 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -52.002 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -578.836768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246560 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.006 local terms energy: -160.700611 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -537.602553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.602553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.834793 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.218 local terms energy: -143.431286 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -528.952540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.952540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.856794 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -146.155 Base-Backbone interact. energy: 0.757 local terms energy: -143.074574 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -510.618754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.618754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150566 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -138.316 Base-Backbone interact. energy: -0.453 local terms energy: -142.472209 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -496.671177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.671177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.008107 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.564 local terms energy: -135.448068 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 5.337 (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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -446.340397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.340397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.516664 (E_RNA) where: Base-Base interactions energy: -331.597 where: short stacking energy: -122.198 Base-Backbone interact. energy: 0.122 local terms energy: -119.041789 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -380.345575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.345575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.776336 (E_RNA) where: Base-Base interactions energy: -263.449 where: short stacking energy: -101.437 Base-Backbone interact. energy: -1.423 local terms energy: -131.904337 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 16.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -609.458984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.458984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591037 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.001 local terms energy: -167.039419 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -605.704053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855625 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.001 local terms energy: -160.819486 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.428 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -602.394555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.640431 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.001 local terms energy: -163.601852 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -584.238289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.238289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.360367 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.162 local terms energy: -164.252576 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -540.467143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.467143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073983 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -148.290 Base-Backbone interact. energy: 0.339 local terms energy: -152.193314 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -43.581 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -540.282091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.238512 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -152.663 Base-Backbone interact. energy: 2.498 local terms energy: -144.114053 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -39.729 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -522.176174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.922690 (E_RNA) where: Base-Base interactions energy: -381.692 where: short stacking energy: -141.985 Base-Backbone interact. energy: 0.786 local terms energy: -142.017301 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -475.602054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.602054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.386472 (E_RNA) where: Base-Base interactions energy: -347.871 where: short stacking energy: -129.887 Base-Backbone interact. energy: 0.120 local terms energy: -132.635622 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -39.949 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -473.693842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.693842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.357138 (E_RNA) where: Base-Base interactions energy: -357.490 where: short stacking energy: -132.293 Base-Backbone interact. energy: -1.029 local terms energy: -119.846634 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -391.770747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.746869 (E_RNA) where: Base-Base interactions energy: -296.404 where: short stacking energy: -116.784 Base-Backbone interact. energy: -0.181 local terms energy: -107.162738 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.943402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.308531 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.001 local terms energy: -168.353265 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -606.442633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782439 (E_RNA) where: Base-Base interactions energy: -442.497 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.001 local terms energy: -164.284157 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -602.675505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.675505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.878045 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.000 local terms energy: -163.946620 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -51.764 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -579.167891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.377076 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.032 local terms energy: -152.084309 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.994 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -540.801453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.292485 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.142 local terms energy: -144.046650 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -539.220630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.220630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.125345 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -145.881 Base-Backbone interact. energy: 0.583 local terms energy: -144.672865 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.905 (S_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: 58 Temperature: 1.200000 Total energy: -524.410518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.410518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.238925 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -149.841 Base-Backbone interact. energy: 0.079 local terms energy: -128.441492 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -475.738249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.738249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997012 (E_RNA) where: Base-Base interactions energy: -351.665 where: short stacking energy: -128.672 Base-Backbone interact. energy: -1.040 local terms energy: -128.292525 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -507.566739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.566739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.952077 (E_RNA) where: Base-Base interactions energy: -383.309 where: short stacking energy: -142.568 Base-Backbone interact. energy: -1.114 local terms energy: -127.529199 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -417.030662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.030662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744562 (E_RNA) where: Base-Base interactions energy: -306.438 where: short stacking energy: -118.050 Base-Backbone interact. energy: -1.831 local terms energy: -114.476494 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 5.714 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -607.788481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.788481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836910 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.001 local terms energy: -162.992342 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.145 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.775307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.775307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838832 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.030 local terms energy: -162.933470 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.442 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -593.441660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.441660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805953 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.019 local terms energy: -159.563034 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -47.407 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -585.108698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213240 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.012 local terms energy: -148.465186 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -548.615412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940949 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -141.526 Base-Backbone interact. energy: 0.805 local terms energy: -152.228971 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -39.408 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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -538.476262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.596510 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.529 local terms energy: -131.829992 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -536.590718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.590718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080625 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.022 local terms energy: -150.820497 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -493.320097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.320097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.066255 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -135.641 Base-Backbone interact. energy: -1.044 local terms energy: -123.529168 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -444.466208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.466208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.960771 (E_RNA) where: Base-Base interactions energy: -327.230 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.593 local terms energy: -122.137471 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 5.495 (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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -421.639904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.639904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.326510 (E_RNA) where: Base-Base interactions energy: -316.716 where: short stacking energy: -115.894 Base-Backbone interact. energy: 1.953 local terms energy: -112.563486 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -611.205309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.205309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.351783 (E_RNA) where: Base-Base interactions energy: -447.839 where: short stacking energy: -176.654 Base-Backbone interact. energy: -0.001 local terms energy: -163.512154 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.281 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -602.838261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178148 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.000 local terms energy: -162.435261 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -601.258543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.258543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353790 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.001 local terms energy: -157.360522 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.040 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -587.280984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.280984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379991 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.239 local terms energy: -155.757739 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.310 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -549.267653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.517300 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -141.098 Base-Backbone interact. energy: 0.019 local terms energy: -155.534779 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -39.329 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -526.707976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.707976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.250157 (E_RNA) where: Base-Base interactions energy: -393.724 where: short stacking energy: -148.674 Base-Backbone interact. energy: 0.613 local terms energy: -134.139344 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -518.237699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.237699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.016176 (E_RNA) where: Base-Base interactions energy: -391.899 where: short stacking energy: -141.946 Base-Backbone interact. energy: -0.694 local terms energy: -126.692162 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -535.534431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.534431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.779403 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -144.764 Base-Backbone interact. energy: 0.527 local terms energy: -138.557354 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -38.469 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -441.834814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.834814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.959444 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -113.456 Base-Backbone interact. energy: -0.619 local terms energy: -127.522655 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -444.157936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.157936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.719180 (E_RNA) where: Base-Base interactions energy: -336.685 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.653 local terms energy: -113.380934 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -612.647008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.647008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670636 (E_RNA) where: Base-Base interactions energy: -447.542 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.127 local terms energy: -165.001691 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -596.931342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.135685 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.002 local terms energy: -158.463860 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -607.129164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.651420 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.002 local terms energy: -167.404507 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -48.838 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -591.375595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668335 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.013 local terms energy: -157.287145 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -539.488646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.488646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.021536 (E_RNA) where: Base-Base interactions energy: -398.317 where: short stacking energy: -151.477 Base-Backbone interact. energy: 2.100 local terms energy: -143.804314 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -524.761781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.761781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333855 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.763 local terms energy: -140.158973 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -507.062422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.062422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.489578 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -142.212 Base-Backbone interact. energy: -1.019 local terms energy: -136.032481 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -530.214670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775510 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -146.603 Base-Backbone interact. energy: 2.715 local terms energy: -143.250601 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 1.561 (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: 61 Temperature: 1.300000 Total energy: -426.134523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.134523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654076 (E_RNA) where: Base-Base interactions energy: -309.337 where: short stacking energy: -121.977 Base-Backbone interact. energy: -1.598 local terms energy: -130.719358 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -454.127009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.127009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.175326 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -123.017 Base-Backbone interact. energy: 0.789 local terms energy: -117.284912 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -601.683918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.683918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820134 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.001 local terms energy: -159.339515 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -609.192263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.192263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.255181 (E_RNA) where: Base-Base interactions energy: -443.323 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.008 local terms energy: -165.923623 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -605.121244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.121244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444135 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.899356 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -584.761309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976915 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -156.077177 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -518.054744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.054744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.903182 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -140.306 Base-Backbone interact. energy: 4.065 local terms energy: -139.972240 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.477 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -522.993896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.993896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.780582 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.856 local terms energy: -143.497578 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -510.569743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.569743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.212088 (E_RNA) where: Base-Base interactions energy: -370.810 where: short stacking energy: -139.633 Base-Backbone interact. energy: -1.096 local terms energy: -142.305541 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -522.456617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.456617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.077250 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -136.722 Base-Backbone interact. energy: -1.337 local terms energy: -137.487795 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -472.648651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.648651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.966243 (E_RNA) where: Base-Base interactions energy: -350.272 where: short stacking energy: -129.057 Base-Backbone interact. energy: 0.691 local terms energy: -130.384803 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 7.318 (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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -406.338152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.338152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.564277 (E_RNA) where: Base-Base interactions energy: -290.078 where: short stacking energy: -101.767 Base-Backbone interact. energy: -0.298 local terms energy: -121.187417 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -603.883863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.883863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.270526 (E_RNA) where: Base-Base interactions energy: -443.961 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.308976 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -604.468742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.468742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.759933 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.250 local terms energy: -167.034712 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -48.887 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -593.738796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239023 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.126 local terms energy: -158.090260 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -591.759584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891466 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.003 local terms energy: -161.238009 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -527.438760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060634 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -143.889 Base-Backbone interact. energy: 0.827 local terms energy: -136.750712 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -515.227049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.227049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982081 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.971 local terms energy: -138.670635 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 2.755 (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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -507.784262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.784262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.799346 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -146.896 Base-Backbone interact. energy: 0.804 local terms energy: -123.377652 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -504.752674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.752674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.667007 (E_RNA) where: Base-Base interactions energy: -356.858 where: short stacking energy: -130.212 Base-Backbone interact. energy: -0.561 local terms energy: -150.247570 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -450.165677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.165677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.318195 (E_RNA) where: Base-Base interactions energy: -339.929 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.380 local terms energy: -123.815032 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 13.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -421.912637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.912637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.052817 (E_RNA) where: Base-Base interactions energy: -314.322 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.088 local terms energy: -120.642576 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 13.140 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -603.758019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.910740 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.005 local terms energy: -165.664229 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -605.590473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975318 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -174.923 Base-Backbone interact. energy: -0.046 local terms energy: -167.579601 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -587.665247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869488 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.010 local terms energy: -153.789196 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.954 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -594.406905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.406905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616936 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.002 local terms energy: -155.471853 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -540.796071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242397 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.991 local terms energy: -139.226966 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -536.578860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.578860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.566810 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.560 local terms energy: -135.971899 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -522.991784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490790 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -141.112 Base-Backbone interact. energy: 1.275 local terms energy: -144.790254 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -512.796618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.338248 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -146.551 Base-Backbone interact. energy: 4.895 local terms energy: -129.161696 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -420.529886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.529886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.245185 (E_RNA) where: Base-Base interactions energy: -303.987 where: short stacking energy: -117.105 Base-Backbone interact. energy: -1.494 local terms energy: -123.764326 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -439.897808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.897808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.848418 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -128.531 Base-Backbone interact. energy: 1.227 local terms energy: -129.999699 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 14.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -602.820686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.034030 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.007 local terms energy: -159.279067 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -596.287740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.287740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600707 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -153.904495 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.474 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -599.219285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557532 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.002 local terms energy: -165.774696 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -598.251861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872822 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.000 local terms energy: -165.897844 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -537.872513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.690213 (E_RNA) where: Base-Base interactions energy: -405.301 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.015 local terms energy: -133.374668 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -38.935 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -535.936765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.936765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.593082 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.687 local terms energy: -139.177347 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -518.184639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.677777 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -140.183 Base-Backbone interact. energy: 1.421 local terms energy: -139.604885 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -37.955 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -502.534547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.534547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920495 (E_RNA) where: Base-Base interactions energy: -377.046 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.243 local terms energy: -128.631198 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 3.386 (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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -405.324957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.324957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.860657 (E_RNA) where: Base-Base interactions energy: -300.087 where: short stacking energy: -112.197 Base-Backbone interact. energy: 0.884 local terms energy: -115.656780 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 9.536 (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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -433.147652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.147652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.773774 (E_RNA) where: Base-Base interactions energy: -313.497 where: short stacking energy: -113.791 Base-Backbone interact. energy: -0.337 local terms energy: -129.939900 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -600.935552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008140 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.001 local terms energy: -163.979072 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -598.034021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321281 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.006 local terms energy: -166.670109 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.093 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -593.465884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637666 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.002 local terms energy: -153.662573 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.541 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -586.956260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200592 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.156 local terms energy: -157.931008 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.880 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -551.257573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.257573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.761839 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.355 local terms energy: -144.826393 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -527.496426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.496426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195275 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -146.118 Base-Backbone interact. energy: 1.523 local terms energy: -141.999840 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.332 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -522.831382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.831382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571969 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -140.663 Base-Backbone interact. energy: 0.642 local terms energy: -137.356471 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -35.990 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: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -502.917534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.917534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.475707 (E_RNA) where: Base-Base interactions energy: -373.813 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.299 local terms energy: -130.363841 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -472.666454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.666454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.528815 (E_RNA) where: Base-Base interactions energy: -349.663 where: short stacking energy: -125.527 Base-Backbone interact. energy: -1.490 local terms energy: -127.375465 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 5.862 (S_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: 66 Temperature: 1.350000 Total energy: -396.429939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.429939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.869409 (E_RNA) where: Base-Base interactions energy: -289.210 where: short stacking energy: -113.617 Base-Backbone interact. energy: -1.388 local terms energy: -118.271507 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 12.439 (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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -606.002337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.002337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365343 (E_RNA) where: Base-Base interactions energy: -442.093 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.000 local terms energy: -164.272344 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.558 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: 67 Temperature: 0.950000 Total energy: -602.393226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.800096 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.217 local terms energy: -166.610139 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -53.037 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: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -596.163378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.163378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579167 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.001 local terms energy: -169.194150 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -594.131925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.131925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392340 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.167 local terms energy: -152.557521 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.480 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -549.071232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.182393 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.476 local terms energy: -138.641944 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -522.772520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.798888 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -148.179 Base-Backbone interact. energy: 0.985 local terms energy: -137.671813 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -526.187322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.187322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824048 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -145.906 Base-Backbone interact. energy: -1.966 local terms energy: -136.849245 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -504.372730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599536 (E_RNA) where: Base-Base interactions energy: -373.959 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.388 local terms energy: -133.252842 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -488.810447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.810447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326942 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.365 local terms energy: -131.958943 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -405.353430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.353430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.188401 (E_RNA) where: Base-Base interactions energy: -295.509 where: short stacking energy: -108.649 Base-Backbone interact. energy: 3.305 local terms energy: -125.983856 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 12.835 (S_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: 68 Temperature: 0.900000 Total energy: -617.411727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.411727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.767433 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.004 local terms energy: -175.001988 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -595.215371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389112 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.004 local terms energy: -154.863872 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.017 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -603.946238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.946238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055729 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.006 local terms energy: -164.331221 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.570 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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -595.826940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.212839 (E_RNA) where: Base-Base interactions energy: -428.218 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.212 local terms energy: -167.783652 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -558.198550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495205 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.264 local terms energy: -147.366979 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -540.160197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.160197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576402 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.322 local terms energy: -137.762369 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -514.898118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.898118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.274935 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.922 local terms energy: -131.254316 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -498.955091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.955091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.336939 (E_RNA) where: Base-Base interactions energy: -368.630 where: short stacking energy: -135.353 Base-Backbone interact. energy: 0.155 local terms energy: -130.861807 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -500.573267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.573267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.303593 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -139.449 Base-Backbone interact. energy: -1.166 local terms energy: -132.575635 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 3.730 (S_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: 68 Temperature: 1.350000 Total energy: -380.913131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.913131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.121442 (E_RNA) where: Base-Base interactions energy: -286.652 where: short stacking energy: -108.659 Base-Backbone interact. energy: 0.655 local terms energy: -103.125368 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 8.208 (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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -616.985501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.985501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.161019 (E_RNA) where: Base-Base interactions energy: -445.729 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.008 local terms energy: -171.424701 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -615.694820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.694820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.876317 (E_RNA) where: Base-Base interactions energy: -447.587 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.123 local terms energy: -168.166953 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -593.808556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053735 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.003 local terms energy: -154.753725 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.409 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.993783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526272 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.024 local terms energy: -151.282578 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -51.428 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -566.876580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.876580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460682 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.385 local terms energy: -149.215079 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -534.724735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.724735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.351443 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.927 local terms energy: -130.862578 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -38.707 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -525.541381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.183050 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.808 local terms energy: -131.136313 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -509.039019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.039019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505696 (E_RNA) where: Base-Base interactions energy: -385.831 where: short stacking energy: -140.559 Base-Backbone interact. energy: 5.219 local terms energy: -128.893936 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -478.614511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.614511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.730288 (E_RNA) where: Base-Base interactions energy: -346.487 where: short stacking energy: -133.748 Base-Backbone interact. energy: -1.965 local terms energy: -134.278760 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -406.965929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.965929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.501447 (E_RNA) where: Base-Base interactions energy: -304.181 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.666 local terms energy: -109.654384 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 7.536 (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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -609.301841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.301841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.432963 (E_RNA) where: Base-Base interactions energy: -446.243 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.188561 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.588 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: 70 Temperature: 0.950000 Total energy: -599.579491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672729 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.004 local terms energy: -159.763156 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -600.944909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071132 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.005 local terms energy: -159.748109 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -51.148 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -586.424085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550760 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.002 local terms energy: -148.101663 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -527.266042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.266042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982450 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.794 local terms energy: -134.929023 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -38.422 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: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -568.676457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.676457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397100 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.524 local terms energy: -151.414117 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.178 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: 70 Temperature: 1.200000 Total energy: -532.597128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.597128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.276036 (E_RNA) where: Base-Base interactions energy: -388.957 where: short stacking energy: -137.163 Base-Backbone interact. energy: -1.017 local terms energy: -143.301975 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -513.009378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.009378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.957694 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.627 local terms energy: -129.719295 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -483.419354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.419354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.933316 (E_RNA) where: Base-Base interactions energy: -367.238 where: short stacking energy: -136.837 Base-Backbone interact. energy: -1.080 local terms energy: -119.614792 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -416.636534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.636534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.330926 (E_RNA) where: Base-Base interactions energy: -319.865 where: short stacking energy: -134.009 Base-Backbone interact. energy: 3.462 local terms energy: -113.927843 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 13.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -620.424120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.424120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.587496 (E_RNA) where: Base-Base interactions energy: -446.319 where: short stacking energy: -176.553 Base-Backbone interact. energy: -0.000 local terms energy: -174.268192 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -602.640734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.799250 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.005 local terms energy: -171.822413 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.499 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -608.414792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.414792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.682686 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -173.913 Base-Backbone interact. energy: -0.000 local terms energy: -165.107594 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.881 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -549.797164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.077932 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.207 local terms energy: -142.605438 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -39.110 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -580.414848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.669555 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.000 local terms energy: -151.564880 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -550.807004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361582 (E_RNA) where: Base-Base interactions energy: -408.705 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.535 local terms energy: -142.121699 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -522.555494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.555494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751774 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -147.585 Base-Backbone interact. energy: -1.305 local terms energy: -135.051742 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -512.174075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.060556 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -142.440 Base-Backbone interact. energy: 1.650 local terms energy: -135.195904 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -466.429388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.429388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.920730 (E_RNA) where: Base-Base interactions energy: -344.454 where: short stacking energy: -129.739 Base-Backbone interact. energy: 4.471 local terms energy: -132.937408 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -401.091314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.091314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.815200 (E_RNA) where: Base-Base interactions energy: -294.604 where: short stacking energy: -110.434 Base-Backbone interact. energy: 1.076 local terms energy: -114.287712 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -606.883850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107483 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.041 local terms energy: -164.214872 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -609.208590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.208590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.246553 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.165 local terms energy: -162.669217 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -597.718182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941268 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.041 local terms energy: -158.352742 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -552.744172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322512 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -149.166 Base-Backbone interact. energy: -1.017 local terms energy: -147.414387 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -40.067 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -564.044484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441049 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.091 local terms energy: -153.808250 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -45.443 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: 72 Temperature: 1.150000 Total energy: -578.611228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.611228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885368 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.000 local terms energy: -152.725123 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -524.297693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.297693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146193 (E_RNA) where: Base-Base interactions energy: -385.859 where: short stacking energy: -147.233 Base-Backbone interact. energy: 0.239 local terms energy: -139.526463 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -39.890 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -515.085509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.085509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.522838 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.610 local terms energy: -130.347452 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.515 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -400.721941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.721941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.676668 (E_RNA) where: Base-Base interactions energy: -289.399 where: short stacking energy: -108.461 Base-Backbone interact. energy: -3.563 local terms energy: -123.714584 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 15.955 (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: 72 Temperature: 1.350000 Total energy: -438.522993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.522993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.128707 (E_RNA) where: Base-Base interactions energy: -326.580 where: short stacking energy: -125.294 Base-Backbone interact. energy: -1.594 local terms energy: -118.954349 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -622.613327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.652667 (E_RNA) where: Base-Base interactions energy: -454.603 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.008 local terms energy: -168.041725 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -607.921402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.921402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052619 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.003 local terms energy: -166.319973 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -600.103435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484669 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.007 local terms energy: -165.417711 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -575.488582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.488582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783144 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.934 local terms energy: -143.879931 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -530.370205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.370205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.769637 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -148.283 Base-Backbone interact. energy: -1.226 local terms energy: -123.460906 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -588.860775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490337 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.880249 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -51.883 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -518.564906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.564906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.832195 (E_RNA) where: Base-Base interactions energy: -391.838 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.544 local terms energy: -126.449666 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.368 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: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -505.342836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149387 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -132.345 Base-Backbone interact. energy: 1.692 local terms energy: -131.153781 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -426.902282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.902282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.990303 (E_RNA) where: Base-Base interactions energy: -310.149 where: short stacking energy: -104.406 Base-Backbone interact. energy: 2.772 local terms energy: -123.613339 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 4.088 (S_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: 73 Temperature: 1.350000 Total energy: -414.889786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.889786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.235423 (E_RNA) where: Base-Base interactions energy: -305.860 where: short stacking energy: -117.034 Base-Backbone interact. energy: 0.844 local terms energy: -115.220292 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -608.019564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.019564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.119822 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.041 local terms energy: -161.606185 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.210 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -610.315429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.315429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.741074 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.770 local terms energy: -167.519257 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -594.300160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.300160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516848 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.082 local terms energy: -162.105154 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -577.794065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.942588 (E_RNA) where: Base-Base interactions energy: -427.008 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.983 local terms energy: -149.951432 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -586.741320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087876 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.000 local terms energy: -153.337681 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -527.284987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.284987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883169 (E_RNA) where: Base-Base interactions energy: -379.040 where: short stacking energy: -137.243 Base-Backbone interact. energy: -1.224 local terms energy: -147.619064 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -41.974 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: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -518.149835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.149835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.768199 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -142.643 Base-Backbone interact. energy: 1.142 local terms energy: -136.783964 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -38.451 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -513.441646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.441646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.626123 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -146.089 Base-Backbone interact. energy: 0.232 local terms energy: -119.152686 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -37.827 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -433.407402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.512315 (E_RNA) where: Base-Base interactions energy: -332.706 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.529 local terms energy: -107.277803 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -413.864246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.864246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.028810 (E_RNA) where: Base-Base interactions energy: -302.715 where: short stacking energy: -112.826 Base-Backbone interact. energy: 0.237 local terms energy: -119.551345 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 8.165 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -611.811480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.811480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.896508 (E_RNA) where: Base-Base interactions energy: -442.981 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.002 local terms energy: -168.913332 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -50.055 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -603.084004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193211 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.000 local terms energy: -158.408227 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -600.136409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.136409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221559 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.041 local terms energy: -159.154881 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.192 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -591.139319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510875 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.001 local terms energy: -159.928604 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -566.322160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.322160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558744 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.264 local terms energy: -152.968968 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -529.578346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.578346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186970 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -150.042 Base-Backbone interact. energy: 0.308 local terms energy: -127.845735 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -36.089 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -520.705555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.705555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.011964 (E_RNA) where: Base-Base interactions energy: -398.697 where: short stacking energy: -146.886 Base-Backbone interact. energy: 4.414 local terms energy: -127.729043 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -527.504801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.504801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845653 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -143.506 Base-Backbone interact. energy: -1.020 local terms energy: -135.223440 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -452.655195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.655195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.956443 (E_RNA) where: Base-Base interactions energy: -339.851 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.846 local terms energy: -117.259996 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 5.301 (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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -453.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.006614 (E_RNA) where: Base-Base interactions energy: -342.657 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.098 local terms energy: -112.251739 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -603.500887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.500887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574894 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.014 local terms energy: -159.261566 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.886 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -605.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.514745 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.001 local terms energy: -172.215789 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -51.659 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -609.155466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.155466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.405659 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.000 local terms energy: -167.715346 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -585.310534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575175 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.239 local terms energy: -157.039181 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.308 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: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -565.643936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.643936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026896 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.181 local terms energy: -149.090263 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -524.586937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.586937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690492 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.318 local terms energy: -140.910426 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 4.104 (S_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: 76 Temperature: 1.200000 Total energy: -553.414381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.414381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727552 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -153.782 Base-Backbone interact. energy: 0.588 local terms energy: -142.959974 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -510.404904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.776444 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -136.916 Base-Backbone interact. energy: 1.068 local terms energy: -136.307481 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -488.864905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.864905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310668 (E_RNA) where: Base-Base interactions energy: -359.971 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.030 local terms energy: -131.309779 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 2.446 (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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -415.522972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.522972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.531986 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -114.515 Base-Backbone interact. energy: 3.647 local terms energy: -128.127324 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.594666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.594666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.776314 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.000 local terms energy: -169.384421 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -609.270885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.623423 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.000 local terms energy: -167.517739 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -610.130564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.130564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.357237 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.001 local terms energy: -163.869551 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -589.015580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149145 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.001 local terms energy: -145.420188 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -560.245079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335662 (E_RNA) where: Base-Base interactions energy: -424.676 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.006 local terms energy: -137.446543 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -536.945978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.945978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199856 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -148.498 Base-Backbone interact. energy: 2.163 local terms energy: -131.145844 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -515.753589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.753589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.248447 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -141.038 Base-Backbone interact. energy: 2.914 local terms energy: -130.501731 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -522.473785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.473785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.959926 (E_RNA) where: Base-Base interactions energy: -392.645 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.222 local terms energy: -130.092853 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -494.250837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.250837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304173 (E_RNA) where: Base-Base interactions energy: -358.452 where: short stacking energy: -128.797 Base-Backbone interact. energy: -0.015 local terms energy: -136.836324 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -460.089473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.940454 (E_RNA) where: Base-Base interactions energy: -342.437 where: short stacking energy: -132.029 Base-Backbone interact. energy: -1.729 local terms energy: -121.774033 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -610.895453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.092353 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.000 local terms energy: -169.410448 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.537 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: 78 Temperature: 0.950000 Total energy: -608.585166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.585166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.779191 (E_RNA) where: Base-Base interactions energy: -439.752 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.001 local terms energy: -171.686097 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -586.804202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885236 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.042 local terms energy: -152.133759 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -589.682618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.152560 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.002 local terms energy: -153.180690 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -551.447319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.910081 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -156.005 Base-Backbone interact. energy: 2.810 local terms energy: -140.616116 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -563.275679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.687122 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.009 local terms energy: -143.295247 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -518.599974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.599974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923832 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -145.728 Base-Backbone interact. energy: 5.678 local terms energy: -127.283492 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -35.153 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -510.578047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.578047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969297 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -138.371 Base-Backbone interact. energy: 2.804 local terms energy: -138.943649 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 4.391 (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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -477.055750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.055750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.158022 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.411 local terms energy: -123.344276 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -478.844284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.844284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.562227 (E_RNA) where: Base-Base interactions energy: -361.031 where: short stacking energy: -140.279 Base-Backbone interact. energy: 1.041 local terms energy: -122.572771 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 3.718 (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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.181227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.181227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.477165 (E_RNA) where: Base-Base interactions energy: -443.405 where: short stacking energy: -178.281 Base-Backbone interact. energy: -0.001 local terms energy: -168.070719 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -607.507439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701080 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.003 local terms energy: -167.749380 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -52.112 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -596.865564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.865564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952550 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.002 local terms energy: -163.849734 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -583.847042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.996281 (E_RNA) where: Base-Base interactions energy: -426.888 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.306 local terms energy: -156.802518 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -549.512272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900391 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -150.495 Base-Backbone interact. energy: 0.470 local terms energy: -148.007649 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -588.326451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868305 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.001 local terms energy: -157.663268 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -488.420068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.420068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.781218 (E_RNA) where: Base-Base interactions energy: -363.534 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.544 local terms energy: -125.702588 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -490.662310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.662310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.494085 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.230 local terms energy: -127.845521 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -41.887 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -506.660987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.660987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.608571 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -139.290 Base-Backbone interact. energy: 3.830 local terms energy: -134.452690 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -470.245850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.245850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.885269 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -144.075 Base-Backbone interact. energy: 0.039 local terms energy: -114.771365 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -622.299711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.299711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.491431 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -178.498 Base-Backbone interact. energy: -0.000 local terms energy: -172.713674 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -601.236864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.236864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408955 (E_RNA) where: Base-Base interactions energy: -447.345 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.005 local terms energy: -154.059438 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -51.063 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -591.638773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857426 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.050 local terms energy: -154.065106 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -594.021757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255287 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.028 local terms energy: -158.806885 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.893 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -581.196067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.366676 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.006 local terms energy: -144.545791 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.222 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: 80 Temperature: 1.150000 Total energy: -538.061688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.061688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.176096 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -145.105 Base-Backbone interact. energy: 0.327 local terms energy: -143.374158 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -41.474 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -515.925020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.925020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.009474 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.306 local terms energy: -148.454445 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.560151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.560151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.069785 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -135.590 Base-Backbone interact. energy: 0.716 local terms energy: -126.321413 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -514.526161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.526161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.244346 (E_RNA) where: Base-Base interactions energy: -395.538 where: short stacking energy: -148.079 Base-Backbone interact. energy: 2.208 local terms energy: -121.913759 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -40.067 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -457.531528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.531528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947890 (E_RNA) where: Base-Base interactions energy: -351.275 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.128 local terms energy: -111.544638 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -618.440976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.440976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.586898 (E_RNA) where: Base-Base interactions energy: -452.408 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.002 local terms energy: -166.177188 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.484 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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -608.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097332 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.000 local terms energy: -168.218398 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.847 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -594.116974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205448 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.042 local terms energy: -154.558155 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.401 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: 81 Temperature: 1.050000 Total energy: -597.223173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435361 (E_RNA) where: Base-Base interactions energy: -430.471 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -166.963355 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -593.784509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842852 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.093 local terms energy: -155.768242 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.058 (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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -535.778583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.778583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.852972 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -146.755 Base-Backbone interact. energy: 0.615 local terms energy: -140.857378 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -41.869 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -531.656726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.927339 (E_RNA) where: Base-Base interactions energy: -406.138 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.130 local terms energy: -126.658578 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -514.570233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.570233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978026 (E_RNA) where: Base-Base interactions energy: -386.009 where: short stacking energy: -138.792 Base-Backbone interact. energy: 2.214 local terms energy: -131.183169 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -498.706326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.706326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.673169 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -130.212 Base-Backbone interact. energy: 0.092 local terms energy: -127.978288 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -454.884452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.884452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.525906 (E_RNA) where: Base-Base interactions energy: -341.424 where: short stacking energy: -129.941 Base-Backbone interact. energy: 0.208 local terms energy: -118.309644 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -618.291635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.291635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.568941 (E_RNA) where: Base-Base interactions energy: -452.287 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.002 local terms energy: -166.280173 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.928 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -606.091087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217398 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.000 local terms energy: -162.168457 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -606.420672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.668530 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.000 local terms energy: -168.758345 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -588.689840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967474 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.000 local terms energy: -153.382970 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.720 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -579.955841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196883 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -156.472 Base-Backbone interact. energy: 0.562 local terms energy: -165.451148 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -50.458 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -524.868960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.868960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.665381 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.021 local terms energy: -136.069129 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -540.411478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.798319 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -143.544 Base-Backbone interact. energy: -1.094 local terms energy: -140.843027 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -535.118382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.637682 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.129 local terms energy: -134.428473 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -488.556825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.556825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.395151 (E_RNA) where: Base-Base interactions energy: -365.459 where: short stacking energy: -136.176 Base-Backbone interact. energy: 4.085 local terms energy: -131.394436 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -442.280243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.280243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.979203 (E_RNA) where: Base-Base interactions energy: -321.304 where: short stacking energy: -111.889 Base-Backbone interact. energy: 0.443 local terms energy: -123.117846 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -617.608870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.608870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.067749 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.001 local terms energy: -168.241318 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -606.008266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.263736 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.001 local terms energy: -160.083795 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.412890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495439 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.002 local terms energy: -162.196699 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -590.097913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.097913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178897 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.001 local terms energy: -151.088535 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -582.587162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.587162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081900 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.002 local terms energy: -158.110805 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -533.272533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.272533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.876779 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.411 local terms energy: -141.138407 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -516.186896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.186896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.519259 (E_RNA) where: Base-Base interactions energy: -383.045 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.063 local terms energy: -134.342604 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -521.077975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.561628 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -147.704 Base-Backbone interact. energy: -0.126 local terms energy: -132.543450 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -496.188795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.188795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.945919 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -141.366 Base-Backbone interact. energy: 1.140 local terms energy: -136.451876 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -492.801266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.801266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.670075 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -142.931 Base-Backbone interact. energy: 0.946 local terms energy: -119.743344 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -614.376249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.376249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637486 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.001 local terms energy: -168.724573 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.393 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: 84 Temperature: 0.950000 Total energy: -599.436187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.436187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725333 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.003 local terms energy: -161.345898 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -595.241930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.241930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678124 (E_RNA) where: Base-Base interactions energy: -441.736 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.000 local terms energy: -155.839862 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -589.802997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008019 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -154.437762 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.759 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: 84 Temperature: 1.100000 Total energy: -585.986503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217676 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.001 local terms energy: -146.900401 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.202 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -524.464402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.464402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.102082 (E_RNA) where: Base-Base interactions energy: -391.910 where: short stacking energy: -140.276 Base-Backbone interact. energy: -1.088 local terms energy: -132.104016 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -540.428333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.428333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.346483 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.425 local terms energy: -137.888259 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -512.362198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.551014 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -132.394 Base-Backbone interact. energy: 0.001 local terms energy: -128.372353 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -501.832859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.832859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463943 (E_RNA) where: Base-Base interactions energy: -373.784 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.401 local terms energy: -128.278513 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -484.628391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.628391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.797486 (E_RNA) where: Base-Base interactions energy: -346.739 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.974 local terms energy: -141.084243 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -612.693004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.693004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.008389 (E_RNA) where: Base-Base interactions energy: -449.780 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.001 local terms energy: -163.227061 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -52.986 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: 85 Temperature: 0.950000 Total energy: -602.174359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286221 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.001 local terms energy: -157.464215 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -586.881213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171669 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.002 local terms energy: -148.615817 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -586.376836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546179 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.157137 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -49.161 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -580.132942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.219799 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.001 local terms energy: -149.906735 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -556.722462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.722462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855886 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.723 local terms energy: -140.132688 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -535.126788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.126788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078548 (E_RNA) where: Base-Base interactions energy: -384.482 where: short stacking energy: -146.669 Base-Backbone interact. energy: -1.028 local terms energy: -152.715648 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -495.831889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.831889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.008049 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -138.248 Base-Backbone interact. energy: 2.032 local terms energy: -129.763575 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -500.354192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.354192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.308407 (E_RNA) where: Base-Base interactions energy: -369.803 where: short stacking energy: -135.129 Base-Backbone interact. energy: 0.735 local terms energy: -132.419083 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -468.561187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.561187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.048997 (E_RNA) where: Base-Base interactions energy: -360.575 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.235 local terms energy: -110.239357 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -9.463 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 2.488 (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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -604.054477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351051 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.001 local terms energy: -163.128354 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -601.119176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290384 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.003 local terms energy: -154.680520 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.779 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: 86 Temperature: 1.000000 Total energy: -597.801899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952579 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.001 local terms energy: -159.810425 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -582.403851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122384 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.023 local terms energy: -154.466518 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -50.313 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: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -574.172415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392810 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.001 local terms energy: -142.626686 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -562.154432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.281653 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.001 local terms energy: -140.728175 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -497.510318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.510318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.950545 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.744 local terms energy: -133.506081 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -513.237955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.237955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230286 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -143.951 Base-Backbone interact. energy: 0.125 local terms energy: -132.613739 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -491.329196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571091 (E_RNA) where: Base-Base interactions energy: -369.562 where: short stacking energy: -134.748 Base-Backbone interact. energy: -0.778 local terms energy: -122.231089 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -486.078783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.078783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201590 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -127.129 Base-Backbone interact. energy: 2.357 local terms energy: -139.357509 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -604.702662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.984043 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.003 local terms energy: -157.617783 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -598.435615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.435615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.622853 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.000 local terms energy: -165.228658 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.453 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.737276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892067 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.000 local terms energy: -162.784653 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -589.853083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197313 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.003 local terms energy: -158.681123 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.884 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -572.835402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376326 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.088 local terms energy: -141.005763 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -556.666203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.666203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.035283 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.001 local terms energy: -136.089325 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -495.500963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.500963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.253838 (E_RNA) where: Base-Base interactions energy: -360.880 where: short stacking energy: -134.353 Base-Backbone interact. energy: 0.385 local terms energy: -137.758885 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.753 (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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -499.749288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.395580 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.973 local terms energy: -127.991492 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -512.106009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.106009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.728166 (E_RNA) where: Base-Base interactions energy: -368.179 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.581 local terms energy: -145.504800 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -488.527985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.442612 (E_RNA) where: Base-Base interactions energy: -360.100 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.247 local terms energy: -130.707421 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -609.946424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219661 (E_RNA) where: Base-Base interactions energy: -445.710 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.001 local terms energy: -164.687928 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -599.673072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952364 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.001 local terms energy: -159.306030 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.232 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -594.861135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.093387 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.001 local terms energy: -164.764826 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -595.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483676 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.001 local terms energy: -159.390500 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.915 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: 88 Temperature: 1.100000 Total energy: -563.484154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557835 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.489 local terms energy: -136.606049 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -576.625034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.834858 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.000 local terms energy: -146.296021 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -522.265998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.265998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.919191 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.063 local terms energy: -139.165943 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -503.574502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.574502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.280735 (E_RNA) where: Base-Base interactions energy: -371.509 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.520 local terms energy: -133.251826 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -38.121 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -498.335914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.335914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.899611 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.092 local terms energy: -113.870296 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -34.937 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -512.589995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726558 (E_RNA) where: Base-Base interactions energy: -381.347 where: short stacking energy: -137.942 Base-Backbone interact. energy: 0.952 local terms energy: -133.331617 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -616.770299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.770299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.829276 (E_RNA) where: Base-Base interactions energy: -452.682 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.001 local terms energy: -164.146726 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.485770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620674 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.001 local terms energy: -158.082155 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -599.677673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.922377 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.483891 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -585.772982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.040704 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.002 local terms energy: -152.631326 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -562.387940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.387940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556052 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.031 local terms energy: -155.587929 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -45.173 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -575.606023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020482 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -147.219149 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -507.958616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.958616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.972828 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -132.074 Base-Backbone interact. energy: -1.303 local terms energy: -139.043241 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -517.278557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.278557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.221583 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -149.187 Base-Backbone interact. energy: 1.484 local terms energy: -134.211648 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -494.764906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.764906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.816969 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -138.238 Base-Backbone interact. energy: -0.920 local terms energy: -133.795982 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -495.588103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.588103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.173915 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.422 local terms energy: -117.572352 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -604.138244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.138244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.340965 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.002 local terms energy: -161.556411 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -596.247162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.247162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399928 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.002 local terms energy: -156.076872 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -598.809990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.945396 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.000 local terms energy: -161.529657 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -591.936012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319689 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.000 local terms energy: -163.904045 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -580.003479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.125389 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -152.227040 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.386 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -558.449900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786482 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.000 local terms energy: -151.458850 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -525.638634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.638634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.959316 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -150.203 Base-Backbone interact. energy: 0.377 local terms energy: -136.667448 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -508.342408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.724647 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.811 local terms energy: -130.916277 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -503.001518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.001518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.826084 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -144.066 Base-Backbone interact. energy: 5.633 local terms energy: -124.793662 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -491.875040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.875040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.829297 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -133.380 Base-Backbone interact. energy: 2.953 local terms energy: -128.320408 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -605.502254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.502254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787032 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.445 local terms energy: -165.634765 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -595.503730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597004 (E_RNA) where: Base-Base interactions energy: -452.733 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.001 local terms energy: -142.862551 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -589.142182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358927 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.245 local terms energy: -158.750290 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -589.493090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857078 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.001 local terms energy: -156.643123 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.975 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -592.268728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343972 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -153.773223 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -51.016 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -577.332685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913956 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.002 local terms energy: -154.206727 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -517.020278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.020278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.129410 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -140.449 Base-Backbone interact. energy: -0.008 local terms energy: -140.098078 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -501.270761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.219028 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.529 local terms energy: -126.681649 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -509.105623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.105623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.064215 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -144.105 Base-Backbone interact. energy: 0.329 local terms energy: -132.209182 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 3.959 (S_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: 91 Temperature: 1.350000 Total energy: -497.285195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.285195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.754460 (E_RNA) where: Base-Base interactions energy: -369.096 where: short stacking energy: -131.904 Base-Backbone interact. energy: 0.094 local terms energy: -128.752047 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -608.330509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.330509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538432 (E_RNA) where: Base-Base interactions energy: -442.424 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.159 local terms energy: -166.212519 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -599.510154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.510154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631133 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.123 local terms energy: -165.240141 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -592.394213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986213 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.046 local terms energy: -156.480057 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.423 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: 92 Temperature: 1.050000 Total energy: -581.230347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.230347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380316 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.017 local terms energy: -154.988753 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -574.990808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259648 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.044 local terms energy: -149.305554 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -583.024500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477358 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.006 local terms energy: -152.756363 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -535.428850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.428850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960410 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.029 local terms energy: -145.532504 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -500.284592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.284592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.653518 (E_RNA) where: Base-Base interactions energy: -374.688 where: short stacking energy: -128.804 Base-Backbone interact. energy: 0.083 local terms energy: -128.048631 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -493.606893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.606893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.044343 (E_RNA) where: Base-Base interactions energy: -376.562 where: short stacking energy: -139.124 Base-Backbone interact. energy: 4.889 local terms energy: -125.371364 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -504.892688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.892688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.367773 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -140.098 Base-Backbone interact. energy: 7.799 local terms energy: -136.275105 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -610.852224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148898 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.000 local terms energy: -174.633242 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -611.185604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338821 (E_RNA) where: Base-Base interactions energy: -447.183 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.000 local terms energy: -164.156045 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -594.784488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934806 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.001 local terms energy: -161.445270 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -589.466680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.466680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853543 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.023 local terms energy: -152.909861 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -49.303 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -587.122960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302121 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.001 local terms energy: -161.083606 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.463 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -535.162354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.162354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031874 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -153.254 Base-Backbone interact. energy: 0.310 local terms energy: -136.679550 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -578.241161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446495 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.163 local terms energy: -153.260741 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.587 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: 93 Temperature: 1.250000 Total energy: -498.652937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.652937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.933463 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -140.984 Base-Backbone interact. energy: 2.243 local terms energy: -139.016982 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -503.940195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.940195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770152 (E_RNA) where: Base-Base interactions energy: -373.032 where: short stacking energy: -135.275 Base-Backbone interact. energy: -1.219 local terms energy: -132.519496 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -490.712877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.712877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132860 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -143.205 Base-Backbone interact. energy: -0.551 local terms energy: -118.990908 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -606.442886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451013 (E_RNA) where: Base-Base interactions energy: -452.091 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.122 local terms energy: -155.490500 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -605.680327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872681 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.000 local terms energy: -159.692160 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.738 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -594.299936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.299936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530973 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.519 local terms energy: -155.936372 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -591.603027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746276 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -160.840716 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.443 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -566.834624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082196 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.178 local terms energy: -149.691222 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -581.468055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.468055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609101 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.239 local terms energy: -153.539932 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -569.665786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.665786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905891 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.011 local terms energy: -160.097104 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -494.462839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.462839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.742257 (E_RNA) where: Base-Base interactions energy: -366.944 where: short stacking energy: -137.321 Base-Backbone interact. energy: 2.691 local terms energy: -132.796696 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -522.619228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.195555 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.376 local terms energy: -140.155435 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -501.676780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.676780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782013 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -134.556 Base-Backbone interact. energy: 0.449 local terms energy: -134.039199 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -601.677877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916496 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.001 local terms energy: -164.494682 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -605.353379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667186 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.001 local terms energy: -164.141606 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -598.405100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652384 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.001 local terms energy: -152.864621 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -578.907617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188199 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.000 local terms energy: -160.070295 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -552.893268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.168607 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.040 local terms energy: -138.871391 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -42.064 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -573.632530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205260 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.003 local terms energy: -150.599829 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -46.061 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: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -567.412762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.412762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785867 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.047 local terms energy: -140.764762 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.129400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.129400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.054424 (E_RNA) where: Base-Base interactions energy: -377.607 where: short stacking energy: -140.942 Base-Backbone interact. energy: 2.357 local terms energy: -143.804258 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -492.623853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.464258 (E_RNA) where: Base-Base interactions energy: -380.777 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.325 local terms energy: -112.362350 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -488.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.120351 (E_RNA) where: Base-Base interactions energy: -358.550 where: short stacking energy: -135.350 Base-Backbone interact. energy: 0.485 local terms energy: -134.054973 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 4.058 (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: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -603.216655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.216655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352951 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.041 local terms energy: -159.703648 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -597.720513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.720513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954013 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.001 local terms energy: -162.563600 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -603.297360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543861 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.002 local terms energy: -160.366501 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -588.086317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.086317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164010 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.043 local terms energy: -149.574744 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -579.033145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.704662 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.244 local terms energy: -155.884871 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -552.235117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.235117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.782718 (E_RNA) where: Base-Base interactions energy: -407.168 where: short stacking energy: -159.274 Base-Backbone interact. energy: 1.039 local terms energy: -147.944869 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -573.860301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.860301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002335 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.038 local terms energy: -145.250514 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -491.369692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.369692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.211932 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.724 local terms energy: -126.081871 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -40.472 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -486.649811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.649811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.908232 (E_RNA) where: Base-Base interactions energy: -360.036 where: short stacking energy: -134.580 Base-Backbone interact. energy: -1.582 local terms energy: -128.289950 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 3.258 (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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -473.774029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.774029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.198694 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.479 local terms energy: -120.124169 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 4.425 (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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -614.737643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.737643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.956359 (E_RNA) where: Base-Base interactions energy: -453.112 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.001 local terms energy: -161.843599 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -598.909469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.214235 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -161.579 Base-Backbone interact. energy: 0.042 local terms energy: -169.350259 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -605.944414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047378 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.157 local terms energy: -161.170478 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -591.536937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823525 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -158.785572 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -577.332894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465889 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.001 local terms energy: -152.669547 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.231 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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -544.924758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.924758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.628789 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -156.041 Base-Backbone interact. energy: -1.067 local terms energy: -145.152512 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -44.087 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -559.751376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335914 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.005 local terms energy: -153.137261 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -47.825 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -494.570284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.570284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.621550 (E_RNA) where: Base-Base interactions energy: -377.087 where: short stacking energy: -139.965 Base-Backbone interact. energy: 2.654 local terms energy: -121.188969 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -488.729473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.729473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.103575 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -136.947 Base-Backbone interact. energy: 0.543 local terms energy: -125.213795 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 1.374 (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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -488.055180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.055180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.700730 (E_RNA) where: Base-Base interactions energy: -360.950 where: short stacking energy: -131.951 Base-Backbone interact. energy: -0.552 local terms energy: -127.576691 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -618.330023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.330023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.416821 (E_RNA) where: Base-Base interactions energy: -455.438 where: short stacking energy: -178.008 Base-Backbone interact. energy: -0.041 local terms energy: -162.937923 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.715 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: 98 Temperature: 0.950000 Total energy: -602.610222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.610222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.767948 (E_RNA) where: Base-Base interactions energy: -439.681 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.005 local terms energy: -163.081459 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -597.127186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.127186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.263438 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.240 local terms energy: -157.459716 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -50.624 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: 98 Temperature: 1.050000 Total energy: -593.011371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.105013 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.011 local terms energy: -155.281642 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -585.672289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206441 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -159.274966 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.515 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: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -551.026932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.098001 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.690 local terms energy: -143.411002 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -577.667342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872539 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.004 local terms energy: -149.065869 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -492.955244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.955244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.980166 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -138.937 Base-Backbone interact. energy: 4.771 local terms energy: -141.901319 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -488.668864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.668864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.108048 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -140.493 Base-Backbone interact. energy: 1.087 local terms energy: -120.089262 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -480.221065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.221065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.736394 (E_RNA) where: Base-Base interactions energy: -357.760 where: short stacking energy: -126.972 Base-Backbone interact. energy: 1.974 local terms energy: -126.950259 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 2.515 (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: 99 Temperature: 0.900000 Total energy: -608.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.787804 (E_RNA) where: Base-Base interactions energy: -443.634 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.000 local terms energy: -165.153120 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -600.882581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334048 (E_RNA) where: Base-Base interactions energy: -446.584 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.042 local terms energy: -154.708346 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -598.794357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219748 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.282 local terms energy: -163.255341 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -50.985 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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -586.861233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129586 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.006 local terms energy: -157.994582 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -52.406 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -576.259351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529510 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.001 local terms energy: -149.927601 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.016 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -581.109553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253530 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.001 local terms energy: -148.897695 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.706 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: 99 Temperature: 1.200000 Total energy: -543.884461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.884461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.479266 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.245 local terms energy: -142.992825 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -494.720243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.720243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.629955 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -131.968 Base-Backbone interact. energy: -0.460 local terms energy: -131.887349 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -491.211630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.004238 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -128.657 Base-Backbone interact. energy: 1.196 local terms energy: -118.817155 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -447.699874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.699874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.835770 (E_RNA) where: Base-Base interactions energy: -338.278 where: short stacking energy: -127.422 Base-Backbone interact. energy: -0.030 local terms energy: -120.528024 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 11.136 (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: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -600.301705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539147 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.013 local terms energy: -156.183898 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.708712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.708712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771068 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.001 local terms energy: -168.618215 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -51.881 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.624203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268950 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.221 local terms energy: -163.237938 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.521 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -580.255772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830582 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -167.800 Base-Backbone interact. energy: 1.399 local terms energy: -147.363924 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.160 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -587.066180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320070 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.001 local terms energy: -155.889385 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.458 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -578.258017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508384 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.004 local terms energy: -144.840828 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -46.532 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: 100 Temperature: 1.200000 Total energy: -538.817824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.211197 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -150.102 Base-Backbone interact. energy: 0.380 local terms energy: -144.712322 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -500.972382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.972382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359188 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -138.453 Base-Backbone interact. energy: -0.395 local terms energy: -130.232203 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -497.635015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.635015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.298746 (E_RNA) where: Base-Base interactions energy: -372.487 where: short stacking energy: -140.667 Base-Backbone interact. energy: 3.015 local terms energy: -129.827290 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -484.675566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.675566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301125 (E_RNA) where: Base-Base interactions energy: -366.091 where: short stacking energy: -136.921 Base-Backbone interact. energy: 0.773 local terms energy: -124.982687 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.366464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499556 (E_RNA) where: Base-Base interactions energy: -448.935 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -158.563535 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -603.509731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677225 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.001 local terms energy: -164.444282 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.071 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -599.532068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.611525 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.001 local terms energy: -155.747082 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -591.188684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609684 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.002 local terms energy: -162.614034 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -584.472358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.472358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667072 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.001 local terms energy: -153.372461 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.162 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: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -545.757179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.757179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.169107 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -150.059 Base-Backbone interact. energy: 2.782 local terms energy: -140.770986 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -563.681740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.681740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844796 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.242 local terms energy: -146.107773 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.205 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -510.384799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.384799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.598494 (E_RNA) where: Base-Base interactions energy: -375.887 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.855 local terms energy: -134.856606 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -38.566 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: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -474.503395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.503395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.980829 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.549 local terms energy: -116.172306 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -483.265586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.265586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.305732 (E_RNA) where: Base-Base interactions energy: -360.331 where: short stacking energy: -125.960 Base-Backbone interact. energy: 1.394 local terms energy: -125.368673 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -624.094087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.094087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.115822 (E_RNA) where: Base-Base interactions energy: -459.837 where: short stacking energy: -182.499 Base-Backbone interact. energy: -0.001 local terms energy: -167.029210 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -609.605636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.605636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765938 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.041 local terms energy: -164.986674 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.165 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -592.184494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553991 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -164.285 Base-Backbone interact. energy: 0.772 local terms energy: -170.344354 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -593.201084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.314958 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.280 local terms energy: -154.663752 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -584.282519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668518 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.001 local terms energy: -164.753152 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.350 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -550.339223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661130 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.020 local terms energy: -134.612007 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -579.700342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308785 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.181357 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -512.045148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.045148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.187137 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -141.724 Base-Backbone interact. energy: 1.745 local terms energy: -133.073052 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -499.205190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.205190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437033 (E_RNA) where: Base-Base interactions energy: -363.351 where: short stacking energy: -132.694 Base-Backbone interact. energy: 4.686 local terms energy: -142.772254 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 2.232 (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: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -481.401435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.401435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.302302 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.244 local terms energy: -122.562440 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 2.901 (S_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: 103 Temperature: 0.900000 Total energy: -606.329923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.737979 (E_RNA) where: Base-Base interactions energy: -445.024 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.001 local terms energy: -161.712940 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.448 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -601.448840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.448840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.555477 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.005 local terms energy: -159.553052 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -607.216223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.216223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418801 (E_RNA) where: Base-Base interactions energy: -448.167 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.001 local terms energy: -159.250843 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -51.292 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: 103 Temperature: 1.050000 Total energy: -583.211281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.211281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594606 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.747 local terms energy: -151.354627 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -578.324687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.324687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693113 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.005 local terms energy: -154.095935 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -46.115 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: 103 Temperature: 1.150000 Total energy: -571.533003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239375 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.001 local terms energy: -148.509252 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -548.155476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.155476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.411712 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.218 local terms energy: -138.742444 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -504.650618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.650618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.288346 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -145.583 Base-Backbone interact. energy: -1.476 local terms energy: -121.765014 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -493.813913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.813913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.958623 (E_RNA) where: Base-Base interactions energy: -360.523 where: short stacking energy: -143.328 Base-Backbone interact. energy: 1.066 local terms energy: -140.698287 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -494.438259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.438259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.700744 (E_RNA) where: Base-Base interactions energy: -362.280 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.310 local terms energy: -134.110685 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 2.262 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -603.786720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902792 (E_RNA) where: Base-Base interactions energy: -445.612 where: short stacking energy: -174.822 Base-Backbone interact. energy: -0.005 local terms energy: -158.285611 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -48.180 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -599.965935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001869 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.002 local terms energy: -154.529204 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -597.662762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.953370 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.574049 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -593.291327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.291327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.401198 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.002 local terms energy: -153.667813 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.976 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -581.903558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.903558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153095 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.000 local terms energy: -155.920630 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -571.287681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.287681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.741993 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.001 local terms energy: -153.593679 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -46.376 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -539.181608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.181608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.802312 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -152.136 Base-Backbone interact. energy: 0.288 local terms energy: -142.900089 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -512.869197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.869197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.271258 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.627 local terms energy: -134.108962 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.733 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: 104 Temperature: 1.300000 Total energy: -496.551564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.551564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.058790 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -136.548 Base-Backbone interact. energy: 3.638 local terms energy: -130.127628 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 2.507 (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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -495.487517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.487517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259447 (E_RNA) where: Base-Base interactions energy: -376.035 where: short stacking energy: -139.724 Base-Backbone interact. energy: 5.243 local terms energy: -125.467528 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -38.674 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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -600.345474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.345474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.593207 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.002 local terms energy: -165.054201 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -605.221905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.221905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401927 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.001 local terms energy: -162.373606 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -599.536447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663054 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.002 local terms energy: -163.378531 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -51.731 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -597.548270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.548270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593679 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.575 local terms energy: -163.773593 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.173 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -585.228333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456812 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.001 local terms energy: -159.009735 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.339 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: 105 Temperature: 1.150000 Total energy: -578.301803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.058872 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.127 local terms energy: -163.227597 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -544.190635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.190635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484694 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.623 local terms energy: -138.531036 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -40.853 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -507.802841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.802841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.643276 (E_RNA) where: Base-Base interactions energy: -388.425 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.378 local terms energy: -119.839781 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -501.028698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.028698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.563695 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.787 local terms energy: -124.974395 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 1.535 (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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -497.262948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.303970 (E_RNA) where: Base-Base interactions energy: -373.164 where: short stacking energy: -140.548 Base-Backbone interact. energy: 0.953 local terms energy: -126.093589 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -39.550 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -614.430796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.430796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.666999 (E_RNA) where: Base-Base interactions energy: -448.614 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.001 local terms energy: -166.052257 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -52.210 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.483795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745717 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.043 local terms energy: -159.299739 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -592.555264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.898681 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.001 local terms energy: -151.648635 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -597.204419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.346189 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.000 local terms energy: -160.155309 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -584.761626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972659 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.004 local terms energy: -160.839805 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -581.363988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.363988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760801 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -157.220143 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -540.889167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.889167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.276526 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.020 local terms energy: -139.772682 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -42.409 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -503.165406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.165406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136115 (E_RNA) where: Base-Base interactions energy: -363.676 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.506 local terms energy: -139.953941 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -511.047549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.047549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.138092 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -143.698 Base-Backbone interact. energy: 0.445 local terms energy: -131.138176 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -491.173156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915823 (E_RNA) where: Base-Base interactions energy: -379.679 where: short stacking energy: -140.939 Base-Backbone interact. energy: 2.235 local terms energy: -116.368764 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -616.741441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.741441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.183532 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.000 local terms energy: -172.186273 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -602.935087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393423 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.004 local terms energy: -166.680053 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -596.692966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729952 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.006 local terms energy: -157.849103 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -601.356896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.356896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.461308 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.002 local terms energy: -170.470967 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.992 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -584.992175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347638 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.318 local terms energy: -151.827000 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.511 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -585.130281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.233196 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.001 local terms energy: -153.504103 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.866 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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -547.476081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032670 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.475 local terms energy: -133.752856 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -511.940185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.940185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607401 (E_RNA) where: Base-Base interactions energy: -374.306 where: short stacking energy: -137.448 Base-Backbone interact. energy: 2.166 local terms energy: -140.467376 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -39.774 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -485.920601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.920601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.824346 (E_RNA) where: Base-Base interactions energy: -357.531 where: short stacking energy: -135.585 Base-Backbone interact. energy: 3.337 local terms energy: -135.630509 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -486.382233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.382233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293106 (E_RNA) where: Base-Base interactions energy: -360.014 where: short stacking energy: -133.588 Base-Backbone interact. energy: 0.948 local terms energy: -130.196377 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -604.871874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.120467 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.007 local terms energy: -165.557616 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -609.390900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.390900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.594889 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.125 local terms energy: -168.428930 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -586.815912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039103 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.003 local terms energy: -153.166885 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -598.128592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.128592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311182 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.006 local terms energy: -161.322720 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -602.935762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206291 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.001 local terms energy: -163.039412 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -579.975346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361113 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.002 local terms energy: -150.989848 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -536.381157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793441 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -140.820 Base-Backbone interact. energy: 1.271 local terms energy: -131.660654 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -517.175796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.175796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.817306 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -134.969 Base-Backbone interact. energy: 0.153 local terms energy: -125.650127 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -37.886 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -496.161904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.277391 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -138.394 Base-Backbone interact. energy: 0.614 local terms energy: -129.967634 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -490.304901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.304901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.593297 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.137 local terms energy: -119.736142 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -597.729502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.729502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838950 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.002 local terms energy: -161.896672 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -52.196 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: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -600.539646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777078 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.001 local terms energy: -169.482940 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -597.263944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446951 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.003 local terms energy: -164.761578 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -600.287025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320770 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.001 local terms energy: -163.056885 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -597.787138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981386 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.043 local terms energy: -156.112938 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.555 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -578.290770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650617 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.003 local terms energy: -149.306918 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -545.784609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.784609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.410636 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -159.678 Base-Backbone interact. energy: 0.632 local terms energy: -139.629249 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -495.636586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.636586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.879712 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -135.818 Base-Backbone interact. energy: 3.802 local terms energy: -128.487504 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -35.917 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -500.996807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.996807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.021806 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -144.173 Base-Backbone interact. energy: 3.976 local terms energy: -125.420851 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 3.025 (S_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: 109 Temperature: 1.350000 Total energy: -491.917600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.917600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222248 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.704 local terms energy: -111.178933 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -616.973879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.973879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.055264 (E_RNA) where: Base-Base interactions energy: -453.459 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.001 local terms energy: -164.782473 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -597.723532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407129 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.239 local terms energy: -157.009555 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -597.849829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.504663 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.014 local terms energy: -162.866915 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -589.201743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348574 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.001 local terms energy: -157.601582 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.878 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -577.952253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.530059 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.001 local terms energy: -157.226182 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.589 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: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -576.780780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442709 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.012 local terms energy: -149.536967 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -545.819340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.819340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.391365 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -151.652 Base-Backbone interact. energy: 2.690 local terms energy: -140.473057 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -502.937494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.937494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.250228 (E_RNA) where: Base-Base interactions energy: -380.427 where: short stacking energy: -135.541 Base-Backbone interact. energy: 0.589 local terms energy: -124.412365 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -501.582543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.582543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.627014 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -141.217 Base-Backbone interact. energy: 1.320 local terms energy: -134.882295 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -495.458850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.458850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.924405 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -148.807 Base-Backbone interact. energy: 1.202 local terms energy: -110.130539 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -611.488990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.488990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700916 (E_RNA) where: Base-Base interactions energy: -447.397 where: short stacking energy: -173.139 Base-Backbone interact. energy: -0.004 local terms energy: -164.299284 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.685 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -605.182238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.182238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423045 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.001 local terms energy: -168.054888 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.951 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -589.071527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223068 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.001 local terms energy: -153.812821 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -588.856665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176911 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.011 local terms energy: -156.976080 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.821 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: 111 Temperature: 1.100000 Total energy: -577.319636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520544 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.588 local terms energy: -141.949468 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -580.846324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.846324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100813 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.001 local terms energy: -141.856685 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -536.341896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.341896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485655 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -149.157 Base-Backbone interact. energy: -0.026 local terms energy: -138.991072 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -506.187372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.187372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.974645 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.668 local terms energy: -126.014921 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -515.851652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281727 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.756 local terms energy: -128.982218 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -502.327277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.327277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.590392 (E_RNA) where: Base-Base interactions energy: -352.908 where: short stacking energy: -124.557 Base-Backbone interact. energy: 0.669 local terms energy: -151.350638 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -608.288352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.288352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474403 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.239 local terms energy: -161.672695 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -606.848180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.848180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.164023 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.001 local terms energy: -163.681915 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -597.143183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.143183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.240019 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.001 local terms energy: -157.771481 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.485 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -588.609102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.748818 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.001 local terms energy: -160.955462 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -579.061810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231779 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.002 local terms energy: -157.396893 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.170 (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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -582.706905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989603 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.004 local terms energy: -155.143101 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -553.288257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.288257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651724 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.032 local terms energy: -140.734492 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -42.282 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: 112 Temperature: 1.250000 Total energy: -506.192531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.192531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.112168 (E_RNA) where: Base-Base interactions energy: -371.534 where: short stacking energy: -132.150 Base-Backbone interact. energy: 2.801 local terms energy: -139.378686 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -503.185251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.185251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.666539 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -141.083 Base-Backbone interact. energy: 4.047 local terms energy: -121.098457 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -35.410 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: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -494.127642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.127642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.382895 (E_RNA) where: Base-Base interactions energy: -361.628 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.190 local terms energy: -134.565054 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -614.772567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.772567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.108148 (E_RNA) where: Base-Base interactions energy: -450.787 where: short stacking energy: -178.036 Base-Backbone interact. energy: -0.001 local terms energy: -164.320416 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.130 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -601.065106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.300768 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -167.664537 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -600.113977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273472 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.002 local terms energy: -160.522205 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -583.269676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635326 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.002 local terms energy: -152.604708 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -586.139890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.468833 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -162.168992 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -585.055460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143572 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.001 local terms energy: -150.932853 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.121 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -536.879188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.879188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.554415 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.116 local terms energy: -142.740201 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -514.384532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.384532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.791202 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -141.249 Base-Backbone interact. energy: 1.210 local terms energy: -136.384320 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -489.129371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.129371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.454733 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.600 local terms energy: -118.957195 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 4.325 (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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -497.729227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.729227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.272130 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -136.316 Base-Backbone interact. energy: 6.119 local terms energy: -122.929275 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -36.730 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -616.213474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.213474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.241931 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.001 local terms energy: -169.903246 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -49.360 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -612.734968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.734968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.794933 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.001 local terms energy: -166.315272 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -595.731499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866639 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.003 local terms energy: -158.787825 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -599.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.522431 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.000 local terms energy: -163.605369 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -590.264774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.424888 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.000 local terms energy: -160.603207 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -576.827685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.827685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111009 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.025 local terms energy: -150.308329 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -507.721093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.721093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.089627 (E_RNA) where: Base-Base interactions energy: -384.969 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.005 local terms energy: -123.155261 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.369 (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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -530.447021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.447021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347007 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.101 local terms energy: -137.009492 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -40.477 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -506.692037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.692037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.696061 (E_RNA) where: Base-Base interactions energy: -383.921 where: short stacking energy: -143.517 Base-Backbone interact. energy: -0.628 local terms energy: -123.146275 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -41.755 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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -500.948131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.948131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.025140 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -146.875 Base-Backbone interact. energy: 5.129 local terms energy: -121.281079 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 1.077 (S_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: 115 Temperature: 0.900000 Total energy: -605.759514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.759514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804900 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.001 local terms energy: -170.555361 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -598.828812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.877878 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.003 local terms energy: -158.699480 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -48.876 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -593.413220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.413220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544804 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.042 local terms energy: -154.678958 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -597.533786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715624 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.001 local terms energy: -164.396022 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -587.753186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274490 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.004 local terms energy: -149.449694 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -585.561626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737806 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.001 local terms energy: -155.329755 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -529.396986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.396986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550196 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -152.979 Base-Backbone interact. energy: 1.318 local terms energy: -125.232352 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -37.497 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: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -532.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.548079 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.066 local terms energy: -126.628241 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -10.346 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -515.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.028164 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -141.726 Base-Backbone interact. energy: -1.443 local terms energy: -131.743342 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -500.544723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.544723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085531 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -141.089 Base-Backbone interact. energy: -1.453 local terms energy: -116.909789 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.707 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -599.697054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.697054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874563 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.042 local terms energy: -157.714827 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -599.381061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.779146 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.001 local terms energy: -151.968472 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -51.110 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: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -595.192116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380826 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.031 local terms energy: -158.706328 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.612 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -601.406337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544504 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.001 local terms energy: -157.534322 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -583.620543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857556 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.004 local terms energy: -151.144779 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -46.157 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: 116 Temperature: 1.150000 Total energy: -586.683115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822025 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.001 local terms energy: -158.748120 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -556.152808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.152808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752773 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.473 local terms energy: -156.108912 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -46.094 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -509.770615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.770615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.719436 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -135.235 Base-Backbone interact. energy: 0.993 local terms energy: -135.115301 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -513.219843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.219843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.500994 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.984 local terms energy: -144.128453 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 2.281 (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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -478.569043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.569043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.396599 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -135.120 Base-Backbone interact. energy: 0.644 local terms energy: -122.179050 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -608.510710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595724 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.788468 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -52.330 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: 117 Temperature: 0.950000 Total energy: -606.880422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317684 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.002 local terms energy: -166.288111 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -593.542917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.542917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820355 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.003 local terms energy: -156.343510 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -587.210601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734724 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.002 local terms energy: -153.216858 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.834 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -581.299136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852988 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -149.329713 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -549.095295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.095295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.327659 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.810 local terms energy: -130.930187 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -40.861 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -567.966659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040924 (E_RNA) where: Base-Base interactions energy: -416.383 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.391 local terms energy: -151.266571 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -46.572 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -524.675184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.675184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.132948 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -150.870 Base-Backbone interact. energy: 0.641 local terms energy: -129.514369 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -496.159719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.681432 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -141.465 Base-Backbone interact. energy: 3.464 local terms energy: -123.377763 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -490.961804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.961804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.960549 (E_RNA) where: Base-Base interactions energy: -367.065 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.184 local terms energy: -128.711686 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 4.999 (S_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: 118 Temperature: 0.900000 Total energy: -620.086255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.086255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.232034 (E_RNA) where: Base-Base interactions energy: -447.064 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.015 local terms energy: -173.152468 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.824 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -606.752756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998083 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.000 local terms energy: -164.610808 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.667424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991814 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.031 local terms energy: -165.569560 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.027 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -586.548417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.548417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.217222 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.001 local terms energy: -153.014575 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -557.475511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.475511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964921 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.313 local terms energy: -146.499953 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -45.509 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -579.557605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776440 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.034 local terms energy: -155.433151 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -568.113283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.113283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342014 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.240 local terms energy: -141.489172 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.051 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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -517.316295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.316295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288007 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -151.794 Base-Backbone interact. energy: -1.325 local terms energy: -120.190963 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 2.972 (S_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: 118 Temperature: 1.300000 Total energy: -517.027945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.027945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475869 (E_RNA) where: Base-Base interactions energy: -375.771 where: short stacking energy: -141.577 Base-Backbone interact. energy: -1.222 local terms energy: -140.483075 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -40.427 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -464.609645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.609645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.986673 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -126.270 Base-Backbone interact. energy: 1.718 local terms energy: -125.289602 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 4.377 (S_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: 119 Temperature: 0.900000 Total energy: -606.177054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341728 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -165.463875 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -597.646402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725343 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.001 local terms energy: -159.930458 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -596.675187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947764 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.004 local terms energy: -161.462525 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -560.551109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751022 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.317 local terms energy: -147.272274 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -574.415872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.415872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832225 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.241 local terms energy: -150.260179 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -48.924 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -564.483755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.483755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679680 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.003 local terms energy: -145.474784 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -563.978056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.978056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195560 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.001 local terms energy: -140.681499 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -45.277 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: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -534.207479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.207479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.648122 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -147.827 Base-Backbone interact. energy: -0.583 local terms energy: -137.569543 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -41.871 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -499.830925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.830925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.245608 (E_RNA) where: Base-Base interactions energy: -363.568 where: short stacking energy: -130.646 Base-Backbone interact. energy: 2.147 local terms energy: -139.825269 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -473.879785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.879785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.930312 (E_RNA) where: Base-Base interactions energy: -351.562 where: short stacking energy: -132.776 Base-Backbone interact. energy: -0.037 local terms energy: -124.330755 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.284480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.284480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471499 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.000 local terms energy: -167.555093 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.928 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -601.902175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020426 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -162.217617 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -569.765329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025657 (E_RNA) where: Base-Base interactions energy: -418.962 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.031 local terms energy: -151.032360 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -594.886667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060115 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.000 local terms energy: -164.666898 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -578.367657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922042 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.045 local terms energy: -152.654002 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -581.799932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977925 (E_RNA) where: Base-Base interactions energy: -433.484 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.240 local terms energy: -148.253545 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -566.832759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.832759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141978 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.002 local terms energy: -152.672664 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -506.643591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.643591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.447923 (E_RNA) where: Base-Base interactions energy: -374.416 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.614 local terms energy: -135.417684 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -497.966150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.966150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722853 (E_RNA) where: Base-Base interactions energy: -361.682 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.297 local terms energy: -138.520673 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -485.640780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.640780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.809244 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.845 local terms energy: -132.666108 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -610.041253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.426467 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.001 local terms energy: -167.266014 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -602.760429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982805 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.001 local terms energy: -163.341040 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -573.596048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132090 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.165 local terms energy: -154.925448 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -44.907 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -586.260500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519200 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.002 local terms energy: -162.219607 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -579.801383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086238 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.594 local terms energy: -152.135251 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -582.158980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.158980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508950 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.122 local terms energy: -152.273932 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -565.808712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.484308 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.042 local terms energy: -148.826302 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -517.735415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.735415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.000898 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -140.618 Base-Backbone interact. energy: -1.010 local terms energy: -133.842395 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -519.286362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.286362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.145498 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -139.748 Base-Backbone interact. energy: 1.887 local terms energy: -136.823447 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -480.148039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.148039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.525729 (E_RNA) where: Base-Base interactions energy: -363.464 where: short stacking energy: -137.355 Base-Backbone interact. energy: -0.236 local terms energy: -121.825004 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 5.378 (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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -607.325783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.828223 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.001 local terms energy: -170.776413 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.581 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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -606.057284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.057284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.453572 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.001 local terms energy: -166.173757 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -602.032073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189519 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.002 local terms energy: -158.842145 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -558.713180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.083912 (E_RNA) where: Base-Base interactions energy: -415.977 where: short stacking energy: -156.618 Base-Backbone interact. energy: 0.821 local terms energy: -143.927790 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -588.847595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254108 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.294 local terms energy: -162.075993 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -577.564171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.564171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685068 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.045 local terms energy: -151.262591 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -571.730004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097883 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.005 local terms energy: -148.365188 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -47.171 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: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -524.505383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.505383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.497830 (E_RNA) where: Base-Base interactions energy: -376.226 where: short stacking energy: -145.232 Base-Backbone interact. energy: 0.587 local terms energy: -149.858903 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -499.225219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.225219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.744609 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -136.879 Base-Backbone interact. energy: 5.929 local terms energy: -121.880895 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -35.211 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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -479.044159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.044159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627361 (E_RNA) where: Base-Base interactions energy: -353.704 where: short stacking energy: -134.279 Base-Backbone interact. energy: 0.206 local terms energy: -128.129307 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -622.700730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.700730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.845000 (E_RNA) where: Base-Base interactions energy: -453.366 where: short stacking energy: -176.957 Base-Backbone interact. energy: -0.211 local terms energy: -169.268069 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -51.981 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -605.805617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008645 (E_RNA) where: Base-Base interactions energy: -453.042 where: short stacking energy: -177.629 Base-Backbone interact. energy: -0.001 local terms energy: -152.965465 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.017 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -595.573555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.908190 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.001 local terms energy: -164.498455 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.281 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -563.894115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.543146 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.306 local terms energy: -152.158432 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -593.245155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.788284 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.000 local terms energy: -159.097976 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -577.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.797468 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.324 local terms energy: -156.111392 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.469 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: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -572.678602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051067 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.002 local terms energy: -147.980018 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.251 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -512.885074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.885074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969651 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.271 local terms energy: -129.751994 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -495.242450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.626664 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -136.094 Base-Backbone interact. energy: 0.847 local terms energy: -121.659565 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -36.126 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: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -491.680706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.680706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.826063 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -138.929 Base-Backbone interact. energy: 2.589 local terms energy: -125.141300 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.464160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.464160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571904 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.007 local terms energy: -151.933987 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.631 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -604.750201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.750201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765618 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.003 local terms energy: -163.183222 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -571.718332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.135193 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -160.719 Base-Backbone interact. energy: 2.070 local terms energy: -158.034831 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -599.383684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784153 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.002 local terms energy: -165.103801 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -579.930167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251548 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.006 local terms energy: -150.428696 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -569.009321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476787 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.006 local terms energy: -152.493147 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -50.146 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -512.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650758 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -143.328 Base-Backbone interact. energy: 0.418 local terms energy: -142.437742 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 2.081 (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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -568.865761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.865761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343973 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.173 local terms energy: -144.327555 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.515 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -500.997519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.997519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.892760 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -135.980 Base-Backbone interact. energy: -2.365 local terms energy: -131.306534 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -43.144 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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -483.130413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.130413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.098525 (E_RNA) where: Base-Base interactions energy: -361.824 where: short stacking energy: -126.214 Base-Backbone interact. energy: 0.119 local terms energy: -124.392897 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -601.174014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326420 (E_RNA) where: Base-Base interactions energy: -442.786 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.005 local terms energy: -158.535369 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.566 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -612.681580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.681580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.815027 (E_RNA) where: Base-Base interactions energy: -449.299 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.002 local terms energy: -163.513880 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -559.880673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059957 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.044 local terms energy: -153.420571 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -579.444058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.444058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038184 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.002 local terms energy: -146.395328 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -577.598183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724848 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.001 local terms energy: -153.148416 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -50.309 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -568.345361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.345361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444652 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.003 local terms energy: -139.901363 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -515.607461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.607461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.973123 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.731 local terms energy: -135.234679 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 4.366 (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: 125 Temperature: 1.250000 Total energy: -552.652346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.652346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205399 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.005 local terms energy: -139.533645 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -509.607040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.607040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134918 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -149.360 Base-Backbone interact. energy: 3.834 local terms energy: -125.122438 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -489.754565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.754565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.504122 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -137.549 Base-Backbone interact. energy: 0.845 local terms energy: -114.452293 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -38.078 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.459312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.459312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.003678 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.041 local terms energy: -162.230252 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.513 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -601.370298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.370298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393437 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.001 local terms energy: -158.324918 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.998 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.794493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971300 (E_RNA) where: Base-Base interactions energy: -435.291 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.011 local terms energy: -156.464275 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -558.657002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404778 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -150.681 Base-Backbone interact. energy: 0.362 local terms energy: -146.268613 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -577.191557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284692 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.002 local terms energy: -151.307620 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -576.581247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.581247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.281931 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -164.966 Base-Backbone interact. energy: 6.445 local terms energy: -157.035047 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -562.497683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.764386 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.019 local terms energy: -146.457469 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -519.156640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.156640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737523 (E_RNA) where: Base-Base interactions energy: -381.984 where: short stacking energy: -143.514 Base-Backbone interact. energy: 2.509 local terms energy: -140.262643 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -486.459050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.459050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.095252 (E_RNA) where: Base-Base interactions energy: -371.222 where: short stacking energy: -134.563 Base-Backbone interact. energy: 1.866 local terms energy: -121.739358 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -501.303275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.303275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.031119 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -139.273 Base-Backbone interact. energy: 0.608 local terms energy: -129.606150 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -602.034626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152779 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.162 local terms energy: -165.290583 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.453 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: 127 Temperature: 0.950000 Total energy: -598.384927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.384927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431778 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.001 local terms energy: -157.541717 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -600.152619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298762 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.006 local terms energy: -165.171354 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -583.671778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891229 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -169.731 Base-Backbone interact. energy: 0.202 local terms energy: -150.994604 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -542.728965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.728965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.095986 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -151.124 Base-Backbone interact. energy: 1.916 local terms energy: -145.776226 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -584.984552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322957 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.003 local terms energy: -158.988835 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -46.754 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -572.759380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271295 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.021 local terms energy: -150.542127 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -48.535 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -507.978292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.961647 (E_RNA) where: Base-Base interactions energy: -380.568 where: short stacking energy: -143.196 Base-Backbone interact. energy: 0.252 local terms energy: -130.645562 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -534.679130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.679130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213181 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -144.550 Base-Backbone interact. energy: 2.677 local terms energy: -141.881166 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -41.701 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -494.511957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.511957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.942802 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -136.509 Base-Backbone interact. energy: -0.719 local terms energy: -132.425076 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -610.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.930870 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.004 local terms energy: -165.830794 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.543 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: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -610.306582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.306582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.358918 (E_RNA) where: Base-Base interactions energy: -452.125 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.001 local terms energy: -158.609748 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -601.701144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931912 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.001 local terms energy: -158.861658 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -587.164633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343185 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.000 local terms energy: -154.160812 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.658 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -577.952251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437924 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.001 local terms energy: -152.028031 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -47.763 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: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -541.212831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580897 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -152.371 Base-Backbone interact. energy: 0.497 local terms energy: -138.859954 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -42.163 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: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -574.378259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.378259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683583 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.012 local terms energy: -149.617467 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -523.697570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.189674 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -140.227 Base-Backbone interact. energy: -0.170 local terms energy: -135.546768 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -534.326866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.326866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.169357 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -154.313 Base-Backbone interact. energy: 0.316 local terms energy: -131.679363 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -487.629942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.629942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.845726 (E_RNA) where: Base-Base interactions energy: -359.706 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.247 local terms energy: -128.892228 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -607.691310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.691310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886373 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.123 local terms energy: -169.359121 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -616.419757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.419757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.478815 (E_RNA) where: Base-Base interactions energy: -449.834 where: short stacking energy: -177.941 Base-Backbone interact. energy: -0.048 local terms energy: -166.597306 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.791 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -601.066291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306794 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -158.866227 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -576.839844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099292 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.005 local terms energy: -151.262734 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -592.326212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775651 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.002 local terms energy: -162.459901 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -571.046763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203026 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -145.582551 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -524.006471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.006471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.452913 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.154 local terms energy: -137.629983 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -41.808 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: 129 Temperature: 1.250000 Total energy: -508.894707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.894707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.388061 (E_RNA) where: Base-Base interactions energy: -364.047 where: short stacking energy: -134.333 Base-Backbone interact. energy: 5.768 local terms energy: -151.109004 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -42.602 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: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -529.583542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.583542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.999645 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -153.723 Base-Backbone interact. energy: 0.938 local terms energy: -132.174029 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -43.188 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -489.228075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.228075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.273956 (E_RNA) where: Base-Base interactions energy: -361.360 where: short stacking energy: -139.243 Base-Backbone interact. energy: -1.830 local terms energy: -128.083935 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.321349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.321349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.718280 (E_RNA) where: Base-Base interactions energy: -449.443 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.003 local terms energy: -159.110523 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -608.564925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.564925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.997915 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.003 local terms energy: -161.397244 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.722 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.416465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.416465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680956 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.001 local terms energy: -148.109862 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -591.883859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291414 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -157.947157 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.935 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.270170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618250 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.001 local terms energy: -148.601348 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -580.403355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684691 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.001 local terms energy: -157.538205 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.746 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: 130 Temperature: 1.200000 Total energy: -520.412181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.412181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.660991 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.926 local terms energy: -132.018774 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -37.181 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: 130 Temperature: 1.250000 Total energy: -513.966947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.966947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.207310 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -141.145 Base-Backbone interact. energy: 0.445 local terms energy: -125.109856 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.926 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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -551.270273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.270273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651820 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -154.537 Base-Backbone interact. energy: 0.217 local terms energy: -137.073416 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -48.662 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -501.637515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.637515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.919910 (E_RNA) where: Base-Base interactions energy: -369.498 where: short stacking energy: -136.263 Base-Backbone interact. energy: -1.187 local terms energy: -134.234208 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -613.184332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.184332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.345278 (E_RNA) where: Base-Base interactions energy: -448.239 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.002 local terms energy: -166.573911 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -608.875034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.875034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187842 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.451604 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259297 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.123 local terms energy: -163.236992 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -582.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525717 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.238 local terms energy: -154.935902 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.488 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -583.360285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597744 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.002 local terms energy: -152.203821 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.869 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -583.012227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376097 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.001 local terms energy: -159.217557 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -512.311405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.311405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.810916 (E_RNA) where: Base-Base interactions energy: -379.642 where: short stacking energy: -139.682 Base-Backbone interact. energy: 0.864 local terms energy: -134.032755 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -554.762299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.762299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085735 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.186 local terms energy: -141.661949 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -516.356431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.356431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.589886 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.590 local terms energy: -122.817899 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -493.116968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.116968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.722837 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.544 local terms energy: -125.540120 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -603.019497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133966 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.001 local terms energy: -157.884792 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -600.837377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050921 (E_RNA) where: Base-Base interactions energy: -445.736 where: short stacking energy: -176.436 Base-Backbone interact. energy: -0.001 local terms energy: -156.021654 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -601.549709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734592 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.005 local terms energy: -163.202511 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -576.132184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.132184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326256 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.002 local terms energy: -146.478355 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -581.529818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.529818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778465 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.005 local terms energy: -158.369653 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.483 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: 132 Temperature: 1.150000 Total energy: -581.171721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447240 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.001 local terms energy: -157.169156 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -546.917487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.917487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270113 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.440 local terms energy: -136.498926 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -523.379304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.379304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891836 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.313 local terms energy: -138.152735 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -520.711861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.711861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.118107 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.368 local terms energy: -124.994974 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -39.244 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -473.478136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.478136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.391522 (E_RNA) where: Base-Base interactions energy: -355.147 where: short stacking energy: -142.050 Base-Backbone interact. energy: 0.043 local terms energy: -123.287623 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -604.911743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.911743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934293 (E_RNA) where: Base-Base interactions energy: -441.117 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.001 local terms energy: -166.378797 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -600.548167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707541 (E_RNA) where: Base-Base interactions energy: -442.354 where: short stacking energy: -170.946 Base-Backbone interact. energy: 0.218 local terms energy: -158.571371 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -47.780 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -603.222044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.222044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.281546 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.001 local terms energy: -166.681659 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -579.258726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.286248 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.005 local terms energy: -141.779412 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -47.377 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -587.772840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953690 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.004 local terms energy: -160.245538 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -538.617964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.617964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.128102 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -147.595 Base-Backbone interact. energy: 0.228 local terms energy: -141.720934 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -574.108864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614053 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.002 local terms energy: -155.752438 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -523.456353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.456353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.301779 (E_RNA) where: Base-Base interactions energy: -391.059 where: short stacking energy: -140.905 Base-Backbone interact. energy: 5.017 local terms energy: -138.259329 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -509.292609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.292609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866106 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.049 local terms energy: -129.960664 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -476.125314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.125314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.237552 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -138.419 Base-Backbone interact. energy: 1.368 local terms energy: -121.667322 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.584566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.584566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.869876 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.289 local terms energy: -162.469213 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -594.538354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.538354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.550054 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.000 local terms energy: -154.020526 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -599.330619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.330619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440534 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.002 local terms energy: -161.630351 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.089071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.348341 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.002 local terms energy: -157.254148 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -575.670942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251646 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -166.877 Base-Backbone interact. energy: 0.376 local terms energy: -154.361129 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.008 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -561.422061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636091 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.053 local terms energy: -145.107189 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -569.742097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057177 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.042 local terms energy: -157.210941 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -514.530076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.530076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.373242 (E_RNA) where: Base-Base interactions energy: -386.328 where: short stacking energy: -147.755 Base-Backbone interact. energy: 0.312 local terms energy: -129.357145 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -512.595450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.595450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.069723 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -137.527 Base-Backbone interact. energy: -0.879 local terms energy: -138.624637 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -498.610384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.610384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.970370 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.041 local terms energy: -121.641190 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.241699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.241699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.394776 (E_RNA) where: Base-Base interactions energy: -437.804 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.000 local terms energy: -170.590884 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -599.323418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.323418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560392 (E_RNA) where: Base-Base interactions energy: -443.490 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.002 local terms energy: -156.068756 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -596.001898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277273 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.002 local terms energy: -166.319322 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.076250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138983 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.020 local terms energy: -151.336003 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.188 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -578.873403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142148 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.002 local terms energy: -161.612400 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.273 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -570.375671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570352 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.006 local terms energy: -149.453020 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -573.365619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529718 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.002 local terms energy: -150.629431 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -520.425664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.425664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.048686 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -139.776 Base-Backbone interact. energy: 1.903 local terms energy: -136.120927 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -495.176697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.176697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.959827 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -129.324 Base-Backbone interact. energy: 0.125 local terms energy: -129.873577 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -528.000633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.000633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.881448 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.251 local terms energy: -132.834494 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.881 (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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -602.506101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971590 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.001 local terms energy: -158.527291 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -50.016 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: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -608.146285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.146285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347529 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.004 local terms energy: -170.610752 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -597.051136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.051136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357950 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -153.994377 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -585.244488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.244488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500797 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.011 local terms energy: -156.936889 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -50.197 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -590.165528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678865 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.000 local terms energy: -160.152119 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -577.434960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618466 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.000 local terms energy: -154.718460 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -564.410385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340082 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.415 local terms energy: -149.447269 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -521.375337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.375337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.810106 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.910 local terms energy: -133.522062 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -546.562309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907051 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -152.140 Base-Backbone interact. energy: 1.070 local terms energy: -139.573530 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -41.984 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: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -486.394152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.394152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.431757 (E_RNA) where: Base-Base interactions energy: -362.730 where: short stacking energy: -137.112 Base-Backbone interact. energy: 0.911 local terms energy: -125.612234 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -601.370045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.370045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399363 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.000 local terms energy: -159.435467 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -49.197 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -610.333999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.333999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.355563 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.004 local terms energy: -163.907492 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -594.742669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950798 (E_RNA) where: Base-Base interactions energy: -440.813 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.001 local terms energy: -154.136329 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.561 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.930942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159891 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -150.569800 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -585.632957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820360 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.050 local terms energy: -158.373151 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -577.450564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.653879 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.003 local terms energy: -151.258524 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.620 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -573.199571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462348 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.001 local terms energy: -151.822479 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -542.502126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.774168 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -152.350 Base-Backbone interact. energy: 0.941 local terms energy: -140.783296 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -513.361721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.361721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.042836 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.962 local terms energy: -127.023185 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -476.972915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.972915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.586959 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -131.872 Base-Backbone interact. energy: 0.106 local terms energy: -121.949673 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -607.776483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.021539 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.004 local terms energy: -165.327211 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -52.244 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -599.034611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.034611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203448 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.008 local terms energy: -160.502691 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -598.802475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.802475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222711 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.000 local terms energy: -169.512876 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -590.484680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.484680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768314 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.280 local terms energy: -165.708661 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -575.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529595 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.020 local terms energy: -146.787941 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.548 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -580.072932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511645 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.008 local terms energy: -153.879923 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -568.904280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371137 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.016 local terms energy: -147.454048 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -540.204356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839691 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -148.606 Base-Backbone interact. energy: 0.813 local terms energy: -147.542862 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -522.768762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.768762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312906 (E_RNA) where: Base-Base interactions energy: -395.519 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.868 local terms energy: -126.925830 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -39.376 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -478.715792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.715792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467575 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.169 local terms energy: -110.374834 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.752 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.286119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.348298 (E_RNA) where: Base-Base interactions energy: -444.285 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.001 local terms energy: -167.061982 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -609.572026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.572026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.720405 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.001 local terms energy: -163.211661 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.958234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170464 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -167.533 Base-Backbone interact. energy: 0.649 local terms energy: -157.966983 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -52.078 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -590.414779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490584 (E_RNA) where: Base-Base interactions energy: -427.983 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.002 local terms energy: -162.506059 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.195 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -584.954299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164024 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.003 local terms energy: -156.226432 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -575.978990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266237 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.008 local terms energy: -157.155828 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -574.981050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.532269 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -154.727806 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -516.518323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.518323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.912736 (E_RNA) where: Base-Base interactions energy: -392.590 where: short stacking energy: -139.747 Base-Backbone interact. energy: 7.853 local terms energy: -132.479616 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -537.369319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.968943 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.171 local terms energy: -142.458879 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -467.195647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.195647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.735990 (E_RNA) where: Base-Base interactions energy: -360.956 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.040 local terms energy: -109.739853 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 3.540 (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: 140 Temperature: 0.900000 Total energy: -610.637757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.637757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.904987 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.001 local terms energy: -165.883599 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -608.625571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827226 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.000 local terms energy: -171.627032 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -593.941810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.323387 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.157 local terms energy: -160.631741 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.661 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -599.877330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.877330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.063021 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.001 local terms energy: -160.147949 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.164 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: 140 Temperature: 1.100000 Total energy: -598.573276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.573276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803492 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.003 local terms energy: -162.149437 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -575.605493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.869144 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.042 local terms energy: -156.425659 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -532.843901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.843901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408644 (E_RNA) where: Base-Base interactions energy: -398.460 where: short stacking energy: -151.147 Base-Backbone interact. energy: 4.453 local terms energy: -139.401441 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -41.687 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -571.082207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290242 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.003 local terms energy: -155.266788 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.522 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -535.209430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.209430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.509127 (E_RNA) where: Base-Base interactions energy: -390.646 where: short stacking energy: -146.558 Base-Backbone interact. energy: 0.420 local terms energy: -145.283520 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -470.364921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.364921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.129529 (E_RNA) where: Base-Base interactions energy: -357.217 where: short stacking energy: -137.962 Base-Backbone interact. energy: 1.259 local terms energy: -117.171785 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 2.765 (S_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: 141 Temperature: 0.900000 Total energy: -605.228243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708969 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.000 local terms energy: -170.829123 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -601.560487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.761971 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -162.023024 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -600.093557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.093557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242523 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.163 local terms energy: -167.316732 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -47.832 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -601.991489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067042 (E_RNA) where: Base-Base interactions energy: -443.143 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.156 local terms energy: -158.768558 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.694 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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -589.575547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001162 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -152.922687 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.907 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -574.964768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334215 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.001 local terms energy: -157.474914 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -537.241248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629857 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -146.388 Base-Backbone interact. energy: 0.112 local terms energy: -147.738174 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -533.452296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793996 (E_RNA) where: Base-Base interactions energy: -394.215 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.009 local terms energy: -139.569511 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -553.588153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.588153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909367 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.004 local terms energy: -141.482245 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -49.034 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: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -483.699978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.699978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.982389 (E_RNA) where: Base-Base interactions energy: -358.300 where: short stacking energy: -131.982 Base-Backbone interact. energy: 0.245 local terms energy: -127.927798 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -604.622366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.010816 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.001 local terms energy: -163.143018 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -49.452 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -601.842898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087891 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.292 local terms energy: -159.136248 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -50.078 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -595.313951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565700 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.000 local terms energy: -160.258607 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -588.874410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164835 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.239 local terms energy: -160.220894 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -46.724 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: 142 Temperature: 1.100000 Total energy: -581.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.563680 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.004 local terms energy: -160.566007 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.759 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -578.316489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.316489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406764 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.007 local terms energy: -148.804870 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -535.225943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.225943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.581186 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.150 local terms energy: -141.515748 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -40.525 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -500.523703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.639921 (E_RNA) where: Base-Base interactions energy: -362.585 where: short stacking energy: -135.127 Base-Backbone interact. energy: 1.106 local terms energy: -142.160953 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 3.116 (S_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: 142 Temperature: 1.300000 Total energy: -482.631019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.631019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.029573 (E_RNA) where: Base-Base interactions energy: -351.506 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.047 local terms energy: -132.476006 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -542.483714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.483714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739948 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.001 local terms energy: -139.035767 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -48.023 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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -605.708885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873157 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.003 local terms energy: -169.824309 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -52.728 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: 143 Temperature: 0.950000 Total energy: -598.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646358 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.002 local terms energy: -163.810062 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -598.707055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.707055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866543 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.003 local terms energy: -170.193330 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -595.711138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990766 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.412 local terms energy: -162.088317 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -583.905139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.905139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236356 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.001 local terms energy: -145.746066 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -555.757141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.757141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.441560 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.004 local terms energy: -143.363216 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -43.141 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -575.240828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588949 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.625 local terms energy: -151.360960 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -500.699278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.699278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.117706 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -135.399 Base-Backbone interact. energy: 0.770 local terms energy: -130.150226 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -490.421663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.421663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.522333 (E_RNA) where: Base-Base interactions energy: -358.211 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.196 local terms energy: -133.115735 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -546.820221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.053861 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.001 local terms energy: -136.264035 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -604.245712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525850 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.004 local terms energy: -166.637721 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -598.079629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.079629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.596758 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.001 local terms energy: -162.885998 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -591.680636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.719475 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.001 local terms energy: -151.202457 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -595.421660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555236 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.001 local terms energy: -157.734135 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -586.494632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.494632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560283 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.013 local terms energy: -148.869728 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -561.265426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.265426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685790 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.004 local terms energy: -144.653131 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -562.365378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477655 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.001 local terms energy: -143.253497 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -518.535340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.535340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.282565 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.541 local terms energy: -126.828500 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -563.952226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.476128 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.002 local terms energy: -148.564590 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -491.047204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900046 (E_RNA) where: Base-Base interactions energy: -362.735 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.916 local terms energy: -129.249456 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 1.853 (S_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: 145 Temperature: 0.900000 Total energy: -606.300297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.611939 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.042 local terms energy: -169.948535 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -598.041652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602009 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.002 local terms energy: -163.948381 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -601.604130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.604130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.725545 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.574 local terms energy: -163.819278 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.754 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -602.247009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.247009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592834 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.001 local terms energy: -163.477364 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -51.134 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -579.406317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552052 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.001 local terms energy: -143.924957 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -575.490448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695902 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.001 local terms energy: -157.307611 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -570.797136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.113011 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.005 local terms energy: -149.647243 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -570.209163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.209163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354369 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.005 local terms energy: -148.524647 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -50.923 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -518.223671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828025 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -142.569 Base-Backbone interact. energy: 0.121 local terms energy: -129.431393 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -487.455380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.455380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.501138 (E_RNA) where: Base-Base interactions energy: -361.854 where: short stacking energy: -132.587 Base-Backbone interact. energy: -0.143 local terms energy: -126.503873 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 1.046 (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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -596.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682642 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.052 local terms energy: -163.532594 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -599.327518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.327518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487701 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.012 local terms energy: -163.613830 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -600.874425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326600 (E_RNA) where: Base-Base interactions energy: -450.119 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.001 local terms energy: -151.207209 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -589.873504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.950703 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.157 local terms energy: -162.340618 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -580.659556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871828 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.002 local terms energy: -153.048671 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -586.922933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091023 (E_RNA) where: Base-Base interactions energy: -430.964 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -156.125671 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -563.666394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112590 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.043 local terms energy: -153.043460 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -48.828 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -565.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857072 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.010 local terms energy: -142.223013 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -489.545980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.545980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.643138 (E_RNA) where: Base-Base interactions energy: -363.751 where: short stacking energy: -134.131 Base-Backbone interact. energy: 2.014 local terms energy: -133.906362 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -501.230323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406965 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -140.853 Base-Backbone interact. energy: 1.156 local terms energy: -125.188778 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -38.830 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.590100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846412 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.280 local terms energy: -170.700582 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -49.458 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -605.124419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.124419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602265 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.001 local terms energy: -166.474148 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -596.764135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074413 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.082 local terms energy: -161.437283 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.195 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -587.741668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.741668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845219 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.001 local terms energy: -151.544401 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -50.967 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -584.167484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457900 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.001 local terms energy: -150.432915 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -591.509988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904135 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -166.165415 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -576.720289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.720289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085686 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.003 local terms energy: -141.084875 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -563.094758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.469328 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.003 local terms energy: -139.156684 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -499.380028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.161839 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -146.743 Base-Backbone interact. energy: 2.815 local terms energy: -124.480386 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -499.363217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.363217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.748730 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.258 local terms energy: -125.077178 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -618.351957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.351957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.512401 (E_RNA) where: Base-Base interactions energy: -451.884 where: short stacking energy: -177.308 Base-Backbone interact. energy: -0.001 local terms energy: -167.140810 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.800182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.800182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.112328 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.711146 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -604.893149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.893149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179867 (E_RNA) where: Base-Base interactions energy: -442.087 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.000 local terms energy: -163.092776 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -598.015703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481914 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.085 local terms energy: -164.808203 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -594.302319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.610269 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.594 local terms energy: -155.079151 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -574.230461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442048 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.002 local terms energy: -152.131168 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.625 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -576.122794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.365693 (E_RNA) where: Base-Base interactions energy: -424.385 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.575 local terms energy: -151.405478 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.734 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -570.059804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.059804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032683 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.415 local terms energy: -156.290724 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -493.787754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.787754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.790764 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -137.144 Base-Backbone interact. energy: 0.774 local terms energy: -118.552437 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -474.395284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.395284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.533751 (E_RNA) where: Base-Base interactions energy: -346.257 where: short stacking energy: -133.831 Base-Backbone interact. energy: -0.420 local terms energy: -129.857183 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -608.325931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.325931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.437133 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.000 local terms energy: -167.962979 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -48.714 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: 149 Temperature: 0.950000 Total energy: -605.998540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181204 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.001 local terms energy: -165.139494 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -596.850362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.359610 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.000 local terms energy: -158.778276 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -596.214556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300878 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.003 local terms energy: -164.620204 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -586.215758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770115 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.000 local terms energy: -158.815909 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -581.066290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.066290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193563 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.008 local terms energy: -145.640766 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.744 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -568.474963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.474963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786888 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.177971 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -568.624767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997674 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.008 local terms energy: -150.493404 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -511.104132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.104132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.538044 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.540 local terms energy: -137.840013 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 1.434 (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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -481.863317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.863317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.003957 (E_RNA) where: Base-Base interactions energy: -364.509 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.949 local terms energy: -118.546509 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -614.638325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.638325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863381 (E_RNA) where: Base-Base interactions energy: -449.982 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.001 local terms energy: -164.880745 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -51.698 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: 150 Temperature: 0.950000 Total energy: -605.733355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877251 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.000 local terms energy: -167.742136 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -602.042754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.042754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701591 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.003 local terms energy: -165.902854 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -51.482 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -592.042773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380610 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.002 local terms energy: -164.320278 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -589.145395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348784 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.000 local terms energy: -162.650634 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -569.519090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865150 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -145.561166 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -48.102 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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -576.830717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177771 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.002 local terms energy: -151.290136 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -564.751781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.751781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.103316 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.001 local terms energy: -155.884670 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.241 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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -486.663679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.663679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.651076 (E_RNA) where: Base-Base interactions energy: -358.588 where: short stacking energy: -136.670 Base-Backbone interact. energy: 0.275 local terms energy: -131.337713 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -497.157139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.157139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.926689 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -140.510 Base-Backbone interact. energy: 2.388 local terms energy: -125.305412 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.449450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.449450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.610111 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.001 local terms energy: -165.381728 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -603.861897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.861897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078930 (E_RNA) where: Base-Base interactions energy: -440.006 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.122 local terms energy: -163.950526 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.889 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.776425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000184 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.213 local terms energy: -156.977805 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -591.506672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833901 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.001 local terms energy: -162.141115 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -49.098 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -581.810164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207058 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -159.370 Base-Backbone interact. energy: 0.111 local terms energy: -162.165893 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.297 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: 151 Temperature: 1.150000 Total energy: -585.995009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312391 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.005 local terms energy: -157.931752 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -559.382256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.382256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944767 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.001 local terms energy: -144.799810 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -564.113072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279210 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.014 local terms energy: -139.568848 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.458 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: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -494.731830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.731830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.567618 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.689 local terms energy: -133.867337 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -485.070866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.070866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.611422 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -137.200 Base-Backbone interact. energy: -1.094 local terms energy: -126.206089 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.129977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.129977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.535529 (E_RNA) where: Base-Base interactions energy: -442.261 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.000 local terms energy: -169.706855 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -607.688971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.056984 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.000 local terms energy: -168.008497 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -601.798190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.843543 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.005 local terms energy: -164.401741 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.303 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -595.552260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821323 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.043 local terms energy: -157.242038 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -581.149207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547362 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.003 local terms energy: -149.468847 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -48.876 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: 152 Temperature: 1.150000 Total energy: -574.631040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871411 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.001 local terms energy: -154.857102 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -565.992367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397619 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.280 local terms energy: -148.734354 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -551.397661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258732 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.575 local terms energy: -139.072658 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -488.047534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.047534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092829 (E_RNA) where: Base-Base interactions energy: -359.390 where: short stacking energy: -122.052 Base-Backbone interact. energy: 2.211 local terms energy: -132.913323 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -468.856134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.856134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.699712 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -132.958 Base-Backbone interact. energy: 0.189 local terms energy: -112.560647 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -614.669276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.669276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.916477 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.000 local terms energy: -171.067088 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.510070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808471 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.001 local terms energy: -158.330609 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -593.158574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467468 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.002 local terms energy: -162.045667 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -586.604006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.604006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.740908 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.036 local terms energy: -149.244506 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -579.459395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.803069 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.002 local terms energy: -158.735979 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -578.207787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488285 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.002 local terms energy: -148.382899 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -566.459220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.459220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680857 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.001 local terms energy: -151.723416 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.816 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -559.034748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870926 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.004 local terms energy: -134.563791 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -486.052964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.052964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.718908 (E_RNA) where: Base-Base interactions energy: -359.946 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.081 local terms energy: -128.692510 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -465.470685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.470685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.381563 (E_RNA) where: Base-Base interactions energy: -346.357 where: short stacking energy: -127.501 Base-Backbone interact. energy: 3.340 local terms energy: -126.364759 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -619.746716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.746716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.935183 (E_RNA) where: Base-Base interactions energy: -445.097 where: short stacking energy: -172.015 Base-Backbone interact. energy: 1.556 local terms energy: -176.394107 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -593.077673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354984 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.001 local terms energy: -159.306267 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.773 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.106407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.106407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315490 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -157.484465 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -596.653617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119228 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.002 local terms energy: -165.178359 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -584.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.581654 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.019 local terms energy: -149.682680 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -575.564536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662799 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.002 local terms energy: -154.679071 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -48.591 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: 154 Temperature: 1.200000 Total energy: -575.306897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582111 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.004 local terms energy: -144.421265 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -49.929 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -580.121554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.121554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498284 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.003 local terms energy: -163.548384 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -476.420420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.420420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.022277 (E_RNA) where: Base-Base interactions energy: -360.953 where: short stacking energy: -134.279 Base-Backbone interact. energy: 3.659 local terms energy: -124.727453 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -497.414417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.414417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.736051 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -133.924 Base-Backbone interact. energy: 1.829 local terms energy: -139.015225 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 6.322 (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: 155 Temperature: 0.900000 Total energy: -609.323525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.323525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.450129 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.001 local terms energy: -168.888786 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -53.407 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -594.520242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.520242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773776 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.003 local terms energy: -158.521431 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.588 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -586.339066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632031 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.002 local terms energy: -149.113371 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -590.769663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.890647 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.002 local terms energy: -152.644136 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.577 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -581.829807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150583 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.001 local terms energy: -160.791327 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -578.065517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.065517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226185 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.002 local terms energy: -155.462662 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -576.180549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503739 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.002 local terms energy: -147.158044 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -562.635048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.635048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969661 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.006 local terms energy: -149.602777 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.487 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -485.168787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.168787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.727686 (E_RNA) where: Base-Base interactions energy: -359.288 where: short stacking energy: -127.587 Base-Backbone interact. energy: 5.439 local terms energy: -134.878943 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 3.559 (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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -488.832058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.832058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.744288 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -136.835 Base-Backbone interact. energy: 0.647 local terms energy: -130.749835 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 4.912 (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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.378920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.378920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436510 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.003 local terms energy: -164.922844 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -605.080592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184983 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.003 local terms energy: -162.347744 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -51.747 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -595.717677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832803 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.122 local terms energy: -161.757844 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -596.618618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.618618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681515 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -163.735676 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -593.571183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604477 (E_RNA) where: Base-Base interactions energy: -447.007 where: short stacking energy: -176.560 Base-Backbone interact. energy: -0.009 local terms energy: -146.588566 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.858 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -573.563504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822846 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.001 local terms energy: -142.968503 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -580.852940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.280095 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.227 local terms energy: -161.227395 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -556.390340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604030 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.001 local terms energy: -151.457642 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -495.038320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.038320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.555517 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -137.865 Base-Backbone interact. energy: -1.769 local terms energy: -126.937930 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -471.010979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.010979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.840836 (E_RNA) where: Base-Base interactions energy: -352.963 where: short stacking energy: -128.798 Base-Backbone interact. energy: 0.912 local terms energy: -122.789568 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -611.836246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.836246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.013224 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.001 local terms energy: -168.932757 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.686 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: 157 Temperature: 0.950000 Total energy: -604.482652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641813 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.001 local terms energy: -166.404632 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -593.686824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.686824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171635 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.007 local terms energy: -159.419502 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -606.847532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.847532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903180 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.006 local terms energy: -161.124819 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -572.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083491 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.004 local terms energy: -142.190590 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -46.264 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -589.989229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.102116 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.126 local terms energy: -159.831859 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -572.357128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168658 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.003 local terms energy: -144.032434 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -558.310521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.613885 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.002 local terms energy: -135.229933 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -495.782598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.782598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.243953 (E_RNA) where: Base-Base interactions energy: -364.206 where: short stacking energy: -136.591 Base-Backbone interact. energy: -1.658 local terms energy: -132.379957 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -477.394629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.394629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.672926 (E_RNA) where: Base-Base interactions energy: -355.806 where: short stacking energy: -133.869 Base-Backbone interact. energy: 4.149 local terms energy: -127.016266 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -608.787580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.787580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.941907 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.281 local terms energy: -166.781333 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.034 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -590.595130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.746288 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.003 local terms energy: -149.043947 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -611.083708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.083708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.243735 (E_RNA) where: Base-Base interactions energy: -447.499 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.001 local terms energy: -163.746700 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -595.616497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056356 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.002 local terms energy: -162.346047 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -585.021470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753512 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.157 local terms energy: -156.100477 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -574.196525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.196525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320182 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.013 local terms energy: -143.928931 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -46.946 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -578.199526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.577802 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.003 local terms energy: -151.662143 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -49.052 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -556.667144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.667144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991220 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.006 local terms energy: -136.743792 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -506.340825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.340825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.592964 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.069 local terms energy: -139.084003 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 1.252 (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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -493.528905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.528905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.404859 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.358 local terms energy: -128.415674 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 4.876 (S_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: 159 Temperature: 0.900000 Total energy: -608.321914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424447 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.000 local terms energy: -166.544915 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -603.052726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223231 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.001 local terms energy: -163.584712 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -589.212753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675828 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.001 local terms energy: -150.640781 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.405 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -595.409828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674458 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.280 local terms energy: -163.467629 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.949 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -583.042022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.042022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.686285 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.001 local terms energy: -156.480714 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.253 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -581.329404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.329404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866937 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -161.698 Base-Backbone interact. energy: 0.528 local terms energy: -152.580993 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -581.021441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.289745 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.002 local terms energy: -153.174350 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -555.716835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.716835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948974 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.001 local terms energy: -149.557790 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -456.758643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.758643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.568039 (E_RNA) where: Base-Base interactions energy: -344.434 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.121 local terms energy: -118.013670 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -499.688067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.688067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.978281 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -132.010 Base-Backbone interact. energy: -1.417 local terms energy: -137.238127 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -615.298266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.298266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.500604 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.001 local terms energy: -168.666507 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -606.741830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.914871 (E_RNA) where: Base-Base interactions energy: -443.381 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.000 local terms energy: -163.533423 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -600.684303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.684303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820900 (E_RNA) where: Base-Base interactions energy: -448.696 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.290 local terms energy: -151.835358 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.872 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -587.825247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891005 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.764198 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -575.863025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196540 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.042 local terms energy: -156.368422 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -584.071310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.193196 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.160 local terms energy: -150.195004 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.268 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -580.705267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099865 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.212 local terms energy: -152.343219 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -566.215371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589938 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.054 local terms energy: -148.643307 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -498.671185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.671185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.424654 (E_RNA) where: Base-Base interactions energy: -380.529 where: short stacking energy: -142.475 Base-Backbone interact. energy: 6.894 local terms energy: -125.790136 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -41.102 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -481.149193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.149193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.857515 (E_RNA) where: Base-Base interactions energy: -349.991 where: short stacking energy: -135.312 Base-Backbone interact. energy: 0.885 local terms energy: -135.751557 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -608.270843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.270843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474821 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.004 local terms energy: -166.323690 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -604.117574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.283539 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -175.675 Base-Backbone interact. energy: -0.004 local terms energy: -156.893366 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.984 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -600.225403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409630 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.004 local terms energy: -165.762608 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.875 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -598.001295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.001295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435339 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.000 local terms energy: -162.878170 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -570.439479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.683567 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.005 local terms energy: -150.927509 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -578.180692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.180692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846988 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.002 local terms energy: -156.623087 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -577.555742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789819 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.001 local terms energy: -159.230809 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -563.108872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505479 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.011 local terms energy: -145.207481 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -48.485 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -514.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.460759 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.966 local terms energy: -134.476583 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -471.482685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.482685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.586729 (E_RNA) where: Base-Base interactions energy: -349.750 where: short stacking energy: -130.698 Base-Backbone interact. energy: 0.095 local terms energy: -124.931378 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -606.462198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.594341 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.000 local terms energy: -164.497768 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -599.878982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232108 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.000 local terms energy: -166.575574 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -604.801202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.801202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.081904 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.001 local terms energy: -170.265839 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.026 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -597.034009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.034009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131030 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.001 local terms energy: -163.576588 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -53.234 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: 162 Temperature: 1.100000 Total energy: -583.606861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768129 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.000 local terms energy: -153.335501 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.047 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -570.448429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008026 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.003 local terms energy: -148.392705 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.554 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -561.444544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.444544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.918700 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.002 local terms energy: -136.852872 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -47.004 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -571.471237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.471237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723504 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -149.034686 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.750 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -486.934837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.934837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.568017 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.180 local terms energy: -121.311263 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -488.243650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.243650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.521575 (E_RNA) where: Base-Base interactions energy: -363.318 where: short stacking energy: -132.142 Base-Backbone interact. energy: -0.260 local terms energy: -126.943319 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -613.159825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.159825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.316043 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.000 local terms energy: -168.108837 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.002 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -606.621227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841634 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.002 local terms energy: -170.782059 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -607.212258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.212258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479527 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.003 local terms energy: -169.598311 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -591.042290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546748 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.310 local terms energy: -152.660023 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -576.966164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350345 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.005 local terms energy: -150.822925 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -577.205537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500982 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -149.784357 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -547.363019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.363019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238420 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.003 local terms energy: -134.955628 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -566.432539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655721 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.015 local terms energy: -144.810227 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -514.125596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.125596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.586275 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.119 local terms energy: -125.542189 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -485.193150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.193150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.088672 (E_RNA) where: Base-Base interactions energy: -352.983 where: short stacking energy: -129.983 Base-Backbone interact. energy: -0.696 local terms energy: -135.409841 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 3.896 (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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.462080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.462080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543116 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.000 local terms energy: -167.427816 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -613.207597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.207597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.411527 (E_RNA) where: Base-Base interactions energy: -450.354 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.001 local terms energy: -163.831819 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.204 (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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -600.331291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.331291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.720070 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.001 local terms energy: -158.351085 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -590.409161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618774 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.002 local terms energy: -160.991994 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -575.779367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.779367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263089 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.002 local terms energy: -158.641900 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -566.685040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.981222 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.002 local terms energy: -143.219609 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -570.965594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212975 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.012 local terms energy: -152.433827 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -571.663363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758558 (E_RNA) where: Base-Base interactions energy: -419.655 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.004 local terms energy: -153.099270 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 1.095 (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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -523.693912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.693912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.323568 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -140.751 Base-Backbone interact. energy: 0.262 local terms energy: -137.525749 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -487.642939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.642939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.652519 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -135.966 Base-Backbone interact. energy: 1.071 local terms energy: -116.202985 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -619.558590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.558590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.640741 (E_RNA) where: Base-Base interactions energy: -457.569 where: short stacking energy: -180.607 Base-Backbone interact. energy: -0.002 local terms energy: -162.070368 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.137 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.599880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720533 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.001 local terms energy: -163.869986 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -601.198675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.198675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354799 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.289 local terms energy: -164.052210 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.318219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.318219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775635 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.202991 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -587.331618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.765475 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.042 local terms energy: -149.948701 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.248786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.248786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.329881 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.013 local terms energy: -140.094585 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.697 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -552.949903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284577 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.003 local terms energy: -143.966876 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -48.027 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -564.434587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610248 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.005 local terms energy: -152.308676 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -516.198047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.198047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.302595 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -150.628 Base-Backbone interact. energy: 1.546 local terms energy: -117.619127 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -40.098 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: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -472.809960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.809960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.494922 (E_RNA) where: Base-Base interactions energy: -359.267 where: short stacking energy: -128.316 Base-Backbone interact. energy: 0.663 local terms energy: -115.890119 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 1.685 (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: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.434565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.434565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.637101 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.239 local terms energy: -166.773974 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -50.773 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -593.957151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.188845 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.001 local terms energy: -156.148841 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.015 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -600.287026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488589 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.001 local terms energy: -167.839939 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -52.921 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -585.330113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.330113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445888 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.003 local terms energy: -151.943957 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -574.411638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603899 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.000 local terms energy: -146.529366 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -577.066150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.066150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347167 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.002 local terms energy: -147.535151 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -47.819 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -559.648501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981900 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.213 local terms energy: -134.225338 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -551.504871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844920 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.021 local terms energy: -144.730872 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -523.823740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.823740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.102673 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -144.577 Base-Backbone interact. energy: 2.353 local terms energy: -131.580475 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -42.398 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -450.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.935584 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -132.185 Base-Backbone interact. energy: 0.375 local terms energy: -103.607505 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -612.165744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.360926 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.045 local terms energy: -167.305325 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -597.406241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.406241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.999038 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.001 local terms energy: -164.722634 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.516 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: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -602.276288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.727108 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.002 local terms energy: -169.781211 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -578.951801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361871 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.159 local terms energy: -147.656748 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -48.589 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -591.663071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.860398 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.002 local terms energy: -158.126520 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -569.483188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729000 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.001 local terms energy: -142.140538 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -558.238513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.615160 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.000 local terms energy: -150.520168 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.161 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: 167 Temperature: 1.250000 Total energy: -520.984524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.984524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864743 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -142.833 Base-Backbone interact. energy: 0.210 local terms energy: -141.415917 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -550.941014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.941014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.107176 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.417 local terms energy: -138.594800 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -46.977 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -460.116414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.128785 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.364 local terms energy: -122.520219 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 3.012 (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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -611.961873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.961873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.133095 (E_RNA) where: Base-Base interactions energy: -449.146 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.000 local terms energy: -162.986346 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -596.405525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.405525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849337 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.000 local terms energy: -163.480193 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -590.093379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484455 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.001 local terms energy: -155.794951 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -592.376001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543948 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.000 local terms energy: -159.793062 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -586.873998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115164 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.001 local terms energy: -155.311999 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -50.058 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -578.529417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.620848 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.001 local terms energy: -156.231015 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -563.420430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790126 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.226 local terms energy: -138.571832 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -46.539 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: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -517.676316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.676316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.924604 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -137.614 Base-Backbone interact. energy: 1.363 local terms energy: -132.011907 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -557.470932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.470932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056725 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.299 local terms energy: -149.891768 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -47.057 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -472.743244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.743244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.728535 (E_RNA) where: Base-Base interactions energy: -361.197 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.343 local terms energy: -116.188782 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 4.985 (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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -603.433850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.558479 (E_RNA) where: Base-Base interactions energy: -440.313 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.007 local terms energy: -163.238919 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -48.795 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: 169 Temperature: 0.950000 Total energy: -596.182727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.182727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.350323 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.015 local terms energy: -163.260871 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -597.877361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.877361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021928 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.002 local terms energy: -163.579756 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -591.895150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.419160 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.043 local terms energy: -164.100309 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.799 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -589.798493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101590 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.048 local terms energy: -149.849406 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -578.495076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632213 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.001 local terms energy: -144.551628 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -570.979427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.055430 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.002 local terms energy: -150.233586 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -46.615 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -561.301522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.301522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642781 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.007 local terms energy: -146.946905 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -44.609 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -520.721532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.721532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.232255 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -146.104 Base-Backbone interact. energy: 8.085 local terms energy: -129.075767 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -41.446 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -467.903210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.903210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.606484 (E_RNA) where: Base-Base interactions energy: -361.603 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.019 local terms energy: -112.984833 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 6.703 (S_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: 170 Temperature: 0.900000 Total energy: -607.165990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.165990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259881 (E_RNA) where: Base-Base interactions energy: -448.986 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.001 local terms energy: -158.851070 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -601.435877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.674258 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.005 local terms energy: -163.772435 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.068 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -592.913020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129970 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.009 local terms energy: -156.487677 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -585.123791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590509 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.036 local terms energy: -157.973405 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -576.222820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512260 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.239 local terms energy: -153.737686 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.915 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -588.653253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.653253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.974567 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.001 local terms energy: -161.267303 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -572.605366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900787 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.005 local terms energy: -152.413857 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.435 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -552.640070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.640070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197644 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.022 local terms energy: -149.744280 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -517.356107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.356107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873626 (E_RNA) where: Base-Base interactions energy: -388.436 where: short stacking energy: -141.647 Base-Backbone interact. energy: 1.578 local terms energy: -131.016055 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -476.782163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.782163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.164923 (E_RNA) where: Base-Base interactions energy: -354.957 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.235 local terms energy: -122.972149 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -607.924498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.924498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.025732 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.002 local terms energy: -162.458124 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -603.268881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412863 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.001 local terms energy: -166.690853 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -598.762256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.010373 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.002 local terms energy: -167.754188 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -594.357659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360993 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.002 local terms energy: -155.139490 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -589.923895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043506 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.005 local terms energy: -158.562656 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.679 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: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -566.639148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780667 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.002 local terms energy: -150.373264 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.641 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -568.575948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.575948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252390 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.002 local terms energy: -148.409237 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -557.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688560 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.003 local terms energy: -131.668672 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -45.445 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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -504.853999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.853999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.094077 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -147.263 Base-Backbone interact. energy: 1.422 local terms energy: -129.610502 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -482.283298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.283298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087619 (E_RNA) where: Base-Base interactions energy: -374.059 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.390 local terms energy: -108.638529 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -9.196 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -38.379 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.036759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.036759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124265 (E_RNA) where: Base-Base interactions energy: -448.931 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.000 local terms energy: -161.192780 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -604.115466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.115466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.379589 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -161.901921 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -51.581 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: 172 Temperature: 1.000000 Total energy: -600.039011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346688 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.000 local terms energy: -157.752120 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.792 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.541748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697459 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.002 local terms energy: -160.140712 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.018 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -583.486252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840249 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.000 local terms energy: -151.949291 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -568.718524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235799 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.001 local terms energy: -151.993499 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -49.946 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -563.435214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.435214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.728263 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.003 local terms energy: -142.449726 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -566.508864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125159 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.000 local terms energy: -149.104920 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -498.656717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.656717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.074250 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -145.653 Base-Backbone interact. energy: 0.420 local terms energy: -119.163701 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 1.418 (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: 172 Temperature: 1.350000 Total energy: -491.574519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.574519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097617 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -134.916 Base-Backbone interact. energy: 2.711 local terms energy: -118.578771 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -38.552 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.501477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.501477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.009321 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.453 local terms energy: -169.429078 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.189 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -593.459249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.459249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.849563 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.001 local terms energy: -149.819239 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.523 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: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -597.199237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367898 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.000 local terms energy: -161.939251 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -53.027 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -595.985583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.985583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.226442 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.001 local terms energy: -157.549544 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -594.672146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.672146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121225 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.227335 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -566.045720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.045720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490234 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.167 local terms energy: -141.634177 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -561.450676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873243 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.002 local terms energy: -144.638444 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -566.811683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.811683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079990 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.001 local terms energy: -147.002211 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.582 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -515.413045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.413045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.870783 (E_RNA) where: Base-Base interactions energy: -396.899 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.610 local terms energy: -118.362021 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -38.381 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: 173 Temperature: 1.350000 Total energy: -505.033541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.033541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.273851 (E_RNA) where: Base-Base interactions energy: -379.897 where: short stacking energy: -143.787 Base-Backbone interact. energy: 1.269 local terms energy: -127.645872 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.908426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.908426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.045358 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.280 local terms energy: -159.645340 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.904 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.544839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.544839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664617 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.002 local terms energy: -161.641795 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.120 (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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -606.431031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.431031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545394 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.000 local terms energy: -167.769063 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -601.540432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618825 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -165.629 Base-Backbone interact. energy: 2.228 local terms energy: -169.682640 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -585.240979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816830 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.002 local terms energy: -147.395256 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -566.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012261 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.012 local terms energy: -145.590118 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -46.668 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -570.269581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583865 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.013 local terms energy: -144.528508 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -556.897280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143715 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.856 local terms energy: -144.858235 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -44.714 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -505.911595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.894837 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.597 local terms energy: -125.803257 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.983 (S_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: 174 Temperature: 1.350000 Total energy: -494.727725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.727725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316126 (E_RNA) where: Base-Base interactions energy: -363.938 where: short stacking energy: -131.292 Base-Backbone interact. energy: -0.660 local terms energy: -130.717745 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -604.407045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482769 (E_RNA) where: Base-Base interactions energy: -445.002 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.001 local terms energy: -159.480640 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.699 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: 175 Temperature: 0.950000 Total energy: -607.280882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.280882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429864 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -172.519 Base-Backbone interact. energy: 0.085 local terms energy: -163.770431 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -602.869074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076396 (E_RNA) where: Base-Base interactions energy: -441.027 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.042 local terms energy: -162.007190 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -586.149688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324709 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.002 local terms energy: -148.352603 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -587.328466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.328466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528559 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.053 local terms energy: -150.560877 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -579.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820168 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.123 local terms energy: -150.248399 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -47.432 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -574.499005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.499005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596178 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.009 local terms energy: -150.110358 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -493.433886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.433886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.265795 (E_RNA) where: Base-Base interactions energy: -369.636 where: short stacking energy: -139.411 Base-Backbone interact. energy: 4.340 local terms energy: -128.969580 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -561.022228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.022228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150743 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.589 local terms energy: -153.497873 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -476.305141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.305141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.327154 (E_RNA) where: Base-Base interactions energy: -352.174 where: short stacking energy: -129.654 Base-Backbone interact. energy: 0.526 local terms energy: -127.679631 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -615.251309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.388525 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.001 local terms energy: -167.425973 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.677 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -603.086438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227367 (E_RNA) where: Base-Base interactions energy: -441.706 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.003 local terms energy: -161.519317 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -596.679934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.679934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942179 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.004 local terms energy: -165.580191 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -595.487911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.487911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.546550 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.165 local terms energy: -152.621302 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -576.400537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.616157 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.005 local terms energy: -139.147622 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.698 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -573.577110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.787433 (E_RNA) where: Base-Base interactions energy: -424.550 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.001 local terms energy: -149.236414 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -576.354699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.568803 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.001 local terms energy: -148.308511 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -511.504203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.504203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.943688 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -138.906 Base-Backbone interact. energy: 1.225 local terms energy: -128.738911 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -41.721 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -556.537119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.124306 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.007 local terms energy: -143.657248 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -503.933494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.933494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.821617 (E_RNA) where: Base-Base interactions energy: -375.254 where: short stacking energy: -135.903 Base-Backbone interact. energy: -0.033 local terms energy: -129.534559 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -603.035376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.035376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.398310 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.003 local terms energy: -164.121017 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -52.223 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: 177 Temperature: 0.950000 Total energy: -597.776809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.286659 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.125 local terms energy: -166.993601 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -600.906151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015178 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.002 local terms energy: -164.702423 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -592.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395332 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.043 local terms energy: -162.536433 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -577.380813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.380813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600088 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.284 local terms energy: -149.291850 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.360 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -581.742924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908336 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.529 local terms energy: -153.477769 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.104 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: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -590.857464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217287 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.042 local terms energy: -153.534336 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.402 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: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -551.452915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.452915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905545 (E_RNA) where: Base-Base interactions energy: -416.437 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.001 local terms energy: -135.468288 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -48.618 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: 177 Temperature: 1.300000 Total energy: -492.965970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.965970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914754 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -140.596 Base-Backbone interact. energy: 1.232 local terms energy: -130.901498 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -498.520786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.520786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268272 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.413 local terms energy: -120.116370 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -609.368379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433174 (E_RNA) where: Base-Base interactions energy: -449.600 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.003 local terms energy: -159.830385 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -608.591683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.591683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724605 (E_RNA) where: Base-Base interactions energy: -437.948 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.001 local terms energy: -170.775570 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -592.073790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.073790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110018 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.004 local terms energy: -151.753575 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -591.765099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.987066 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.001 local terms energy: -156.137927 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -582.073634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444852 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.000 local terms energy: -155.955923 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -49.773 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: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -579.151565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355001 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.014 local terms energy: -153.538323 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -566.006071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.006071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.201391 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.001 local terms energy: -145.875020 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.845 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -554.294256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.294256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898394 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -163.041 Base-Backbone interact. energy: 0.033 local terms energy: -137.455224 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -515.276725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.983614 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.397 local terms energy: -136.777093 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -505.696810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.318227 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -140.945 Base-Backbone interact. energy: 0.631 local terms energy: -134.337900 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -39.894 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.136805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.136805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.303991 (E_RNA) where: Base-Base interactions energy: -450.080 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.003 local terms energy: -163.221117 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.873 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -609.181682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.181682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.289616 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.000 local terms energy: -171.839656 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -601.359645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.359645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411261 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -165.982700 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.999 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -586.428455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566546 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.043 local terms energy: -149.292973 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -589.589067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671373 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.001 local terms energy: -165.492917 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -566.799880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158171 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.004 local terms energy: -147.726933 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -47.759 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -572.904506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224495 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.046 local terms energy: -147.381743 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -49.991 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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -554.003562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.003562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283188 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.012 local terms energy: -137.120695 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -489.634383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.634383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.089922 (E_RNA) where: Base-Base interactions energy: -359.768 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.326 local terms energy: -131.383458 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -501.421261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.421261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.804387 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -142.331 Base-Backbone interact. energy: 0.390 local terms energy: -122.992602 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -608.911203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.911203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406347 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.002 local terms energy: -168.430216 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.444 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: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -601.142811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398972 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.002 local terms energy: -154.275794 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -48.718 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: 180 Temperature: 1.000000 Total energy: -593.634379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886088 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.157 local terms energy: -162.575892 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -598.401427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.401427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.461627 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.003 local terms energy: -160.198815 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -579.024211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159331 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.008 local terms energy: -148.122744 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -592.331907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389177 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.000 local terms energy: -150.337075 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -564.803758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.803758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940620 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.006 local terms energy: -139.389071 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -566.273848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.677028 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.006 local terms energy: -139.299312 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -51.875 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: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -507.243990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.243990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.783797 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -140.146 Base-Backbone interact. energy: 1.858 local terms energy: -124.088830 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -40.830 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -478.791871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.791871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.391413 (E_RNA) where: Base-Base interactions energy: -364.979 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.416 local terms energy: -115.678420 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -614.960798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.240161 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.000 local terms energy: -172.066133 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -51.434 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -605.601061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.601061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.854070 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.003 local terms energy: -167.528898 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.566 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: 181 Temperature: 1.000000 Total energy: -590.082010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260196 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.001 local terms energy: -154.985860 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -49.014 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -603.698583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883446 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.004 local terms energy: -173.189166 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -52.101 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -592.568454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.229585 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.516786 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -577.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607558 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.642610 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -49.230 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -578.642616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793551 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.004 local terms energy: -158.475898 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -556.914241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304712 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.006 local terms energy: -143.456758 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -46.969 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -527.748141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.300943 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -142.619 Base-Backbone interact. energy: 2.989 local terms energy: -139.050185 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -44.907 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -445.344672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.344672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.723509 (E_RNA) where: Base-Base interactions energy: -332.258 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.011 local terms energy: -117.454650 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.486555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593343 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.007 local terms energy: -167.755249 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -607.333629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901703 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.866 local terms energy: -172.862534 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -52.059 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -600.227731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.227731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.523524 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.077 local terms energy: -160.381372 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.339 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -587.940731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.940731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293905 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -167.734 Base-Backbone interact. energy: 0.073 local terms energy: -150.541927 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.783 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -577.844609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.844609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254313 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.001 local terms energy: -156.938643 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -589.549742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824928 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.002 local terms energy: -154.254620 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.045 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -574.606178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182795 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.007 local terms energy: -158.431637 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -51.201 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -568.277235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607656 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.001 local terms energy: -142.470946 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -488.302677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.302677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.677957 (E_RNA) where: Base-Base interactions energy: -367.226 where: short stacking energy: -131.031 Base-Backbone interact. energy: 4.584 local terms energy: -128.036648 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -478.294358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.294358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.536382 (E_RNA) where: Base-Base interactions energy: -358.305 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.795 local terms energy: -120.436810 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -612.127668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.127668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.305658 (E_RNA) where: Base-Base interactions energy: -448.563 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.001 local terms energy: -163.741952 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -597.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492944 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.002 local terms energy: -161.185346 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.606 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: 183 Temperature: 1.000000 Total energy: -599.694531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223830 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.000 local terms energy: -161.522667 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -584.192357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628528 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.003 local terms energy: -158.792635 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -46.502 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -577.040399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384146 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.002 local terms energy: -144.117194 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.344 (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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -594.862292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.264088 (E_RNA) where: Base-Base interactions energy: -435.063 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.001 local terms energy: -160.199861 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -575.652770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.652770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102443 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.002 local terms energy: -157.063056 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -564.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484886 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.003 local terms energy: -144.899891 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -487.905943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.905943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.874180 (E_RNA) where: Base-Base interactions energy: -356.556 where: short stacking energy: -132.423 Base-Backbone interact. energy: 0.609 local terms energy: -136.927412 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 4.968 (S_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: 183 Temperature: 1.350000 Total energy: -470.381492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.381492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.647288 (E_RNA) where: Base-Base interactions energy: -349.752 where: short stacking energy: -130.588 Base-Backbone interact. energy: 2.341 local terms energy: -128.236305 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 5.266 (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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -607.296734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.296734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821366 (E_RNA) where: Base-Base interactions energy: -446.168 where: short stacking energy: -177.250 Base-Backbone interact. energy: -0.000 local terms energy: -161.652998 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.204 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -606.475672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.974854 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.242 local terms energy: -162.005755 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -51.615 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: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -608.243205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.398369 (E_RNA) where: Base-Base interactions energy: -447.525 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.001 local terms energy: -160.871608 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -52.542 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: 184 Temperature: 1.050000 Total energy: -589.593407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838490 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.012 local terms energy: -163.845254 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -581.546442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.546442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964425 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.000 local terms energy: -163.059828 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -584.304365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375135 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.002 local terms energy: -159.184675 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.656 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -570.838194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946870 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.000 local terms energy: -154.470978 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -563.662456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104961 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.043 local terms energy: -154.746221 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -501.102143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.102143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.485360 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -138.232 Base-Backbone interact. energy: 1.208 local terms energy: -123.114925 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -478.032557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.032557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.086056 (E_RNA) where: Base-Base interactions energy: -355.441 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.002 local terms energy: -126.643258 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 4.053 (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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -607.958125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.958125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.026028 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.002 local terms energy: -162.042247 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -607.352430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.352430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.790125 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.123 local terms energy: -169.829162 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -600.174550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447707 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.122 local terms energy: -163.966009 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -599.822821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.822821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.990803 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.001 local terms energy: -160.925768 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.698 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -579.211786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.346834 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.013 local terms energy: -156.427188 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -578.423793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.423793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.635285 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.000 local terms energy: -146.319521 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -46.755 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: 185 Temperature: 1.200000 Total energy: -575.715142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.715142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063217 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.001 local terms energy: -148.850457 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -559.467791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267430 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.024 local terms energy: -141.954894 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -491.085724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.085724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.638503 (E_RNA) where: Base-Base interactions energy: -364.903 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.522 local terms energy: -126.213417 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -35.898 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -476.148252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.148252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.231078 (E_RNA) where: Base-Base interactions energy: -356.829 where: short stacking energy: -139.077 Base-Backbone interact. energy: -0.601 local terms energy: -125.800943 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.743938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.743938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.808306 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.015 local terms energy: -168.973397 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.882362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.882362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000549 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.149 local terms energy: -163.894926 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -599.295252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667990 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.001 local terms energy: -161.423768 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -590.733910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912933 (E_RNA) where: Base-Base interactions energy: -436.875 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.001 local terms energy: -154.036945 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.145 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -589.987169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.987169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046496 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.003 local terms energy: -159.812096 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -584.290291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.290291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474596 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.321 local terms energy: -152.387501 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -581.674736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930917 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.241 local terms energy: -152.439499 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -558.353668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.353668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661768 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.001 local terms energy: -149.821853 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -492.562027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.562027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.733206 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.177 local terms energy: -131.013434 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 6.171 (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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -480.447505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.447505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.020456 (E_RNA) where: Base-Base interactions energy: -361.763 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.918 local terms energy: -121.338917 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -610.999924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.999924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.365177 (E_RNA) where: Base-Base interactions energy: -446.544 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.015 local terms energy: -164.806280 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -615.235068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.235068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.522814 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.000 local terms energy: -175.018880 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.730207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075359 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.011 local terms energy: -152.944325 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -598.821697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094495 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -162.672 Base-Backbone interact. energy: 0.078 local terms energy: -165.877684 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -580.987387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.987387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656497 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.001 local terms energy: -154.347029 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -569.674562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049817 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.002 local terms energy: -136.657935 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -577.797920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082130 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.240 local terms energy: -153.339856 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -51.261 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -569.356868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.356868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.485474 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.054 local terms energy: -145.380477 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -535.539346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.539346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.797559 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.023 local terms energy: -120.379726 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -492.963597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.963597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.518840 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -143.776 Base-Backbone interact. energy: 1.451 local terms energy: -122.816792 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -609.053468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584879 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.587012 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -609.147979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390933 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.000 local terms energy: -165.463088 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -596.511761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582941 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.001 local terms energy: -152.899355 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.911 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -596.634243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101547 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.000 local terms energy: -163.832023 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -591.079857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.341712 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.001 local terms energy: -157.074462 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -579.104643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382829 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.333 local terms energy: -149.736604 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.164 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -564.605512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753575 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.003 local terms energy: -154.759111 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -564.044022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182539 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.026 local terms energy: -145.490905 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -49.157 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -541.147065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.147065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.736080 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.050 local terms energy: -129.927808 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -492.709912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.709912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090048 (E_RNA) where: Base-Base interactions energy: -362.081 where: short stacking energy: -133.802 Base-Backbone interact. energy: 0.706 local terms energy: -131.715192 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -41.926 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -610.681065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.681065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.927942 (E_RNA) where: Base-Base interactions energy: -449.052 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.122 local terms energy: -161.753985 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.612 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -609.455308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.455308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.759990 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.001 local terms energy: -166.047612 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -600.603965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.603965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807028 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.575 local terms energy: -168.529896 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -590.629916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863748 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -154.657394 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.736 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -587.483610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690928 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.006 local terms energy: -151.716808 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.944 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -581.307475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733154 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.041 local terms energy: -153.046864 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -46.766 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -577.733289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176684 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.042 local terms energy: -155.097657 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.091 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -557.796184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.796184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206940 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.006 local terms energy: -145.429968 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -565.515766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731264 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.001 local terms energy: -137.852749 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.076 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -490.450471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.450471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.099421 (E_RNA) where: Base-Base interactions energy: -369.010 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.326 local terms energy: -125.763104 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 4.649 (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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -607.073328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383697 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.002 local terms energy: -166.472358 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -603.916779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166813 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.001 local terms energy: -161.767001 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -596.908040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.348487 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.000 local terms energy: -155.741107 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -48.904 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -596.225341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496336 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.025408 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.475 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -577.731058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872968 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.008 local terms energy: -154.579718 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -46.378 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: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -582.602891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.602891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047210 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.043 local terms energy: -141.480257 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -570.308102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479440 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.001 local terms energy: -147.362809 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.286 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: 190 Temperature: 1.250000 Total energy: -568.081436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388662 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.015 local terms energy: -157.305842 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -550.176755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579239 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -131.854451 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -466.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.604499 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -138.452 Base-Backbone interact. energy: 4.591 local terms energy: -114.477322 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.087346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.087346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.310893 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.002 local terms energy: -169.916246 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.700 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: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -607.209707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.506503 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.081 local terms energy: -164.691659 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -597.701395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005455 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.289 local terms energy: -160.047129 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -590.406263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.406263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638369 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.042 local terms energy: -156.423946 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -580.759025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457994 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.002 local terms energy: -152.432573 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.595 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -571.050002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.050002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.378854 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.575 local terms energy: -137.158655 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.332 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -579.816391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176216 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.169 local terms energy: -157.003495 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -51.445 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -578.606977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.606977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643312 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -151.422388 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -555.293514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.437740 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.004 local terms energy: -137.225155 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -474.443756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.443756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.989659 (E_RNA) where: Base-Base interactions energy: -361.890 where: short stacking energy: -135.027 Base-Backbone interact. energy: 1.318 local terms energy: -115.417563 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.528826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.528826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.619728 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.000 local terms energy: -169.674572 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.005 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: 192 Temperature: 0.950000 Total energy: -609.882568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.882568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.073202 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.001 local terms energy: -164.355933 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -605.809828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.809828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009209 (E_RNA) where: Base-Base interactions energy: -440.230 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.001 local terms energy: -165.778147 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -594.523163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.523163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701900 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.002 local terms energy: -156.455912 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -582.441748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.600371 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.000 local terms energy: -161.676745 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -574.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823948 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.289 local terms energy: -152.001258 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -48.331 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -576.398809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824990 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.001 local terms energy: -152.382837 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.039 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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -562.246019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.246019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471395 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.164 local terms energy: -142.256650 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.824 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -532.600926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.600926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.293835 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.048 local terms energy: -132.914645 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -490.171925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.171925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659009 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -134.744 Base-Backbone interact. energy: 0.742 local terms energy: -112.134071 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 5.487 (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: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -607.898924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196710 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.001 local terms energy: -171.171765 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.881 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -605.364010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.364010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592243 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.000 local terms energy: -163.563381 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -600.097387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.097387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709518 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.001 local terms energy: -163.953219 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -593.941532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530323 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.001 local terms energy: -162.094244 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.579 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -584.706995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.903662 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.043 local terms energy: -152.854737 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -568.665609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241023 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.001 local terms energy: -150.001589 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.800 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -575.672556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863096 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.004 local terms energy: -146.559321 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -50.581 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: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -560.982449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286452 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.076 local terms energy: -147.716435 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.149 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -556.168410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.168410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470225 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.005 local terms energy: -130.851783 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -46.054 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: 193 Temperature: 1.350000 Total energy: -491.862188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.862188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369118 (E_RNA) where: Base-Base interactions energy: -363.333 where: short stacking energy: -132.887 Base-Backbone interact. energy: 0.480 local terms energy: -130.516324 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -606.358490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408963 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.002 local terms energy: -162.409422 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.487 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.824203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.824203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979478 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.000 local terms energy: -157.645761 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -598.615510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.757633 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.002 local terms energy: -150.477332 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -594.136458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420114 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.000 local terms energy: -157.634320 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.073 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: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -582.747905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.747905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880776 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -156.520372 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.763 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -577.791903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.791903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510751 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.002 local terms energy: -152.173386 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.878 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -577.021290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.063463 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.001 local terms energy: -141.809779 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.407 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -565.286145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.744824 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.002 local terms energy: -141.011979 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -537.897184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.897184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.533070 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.005 local terms energy: -123.065746 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -478.666427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.814754 (E_RNA) where: Base-Base interactions energy: -356.619 where: short stacking energy: -130.332 Base-Backbone interact. energy: -0.437 local terms energy: -122.919384 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -601.763841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795997 (E_RNA) where: Base-Base interactions energy: -452.526 where: short stacking energy: -177.835 Base-Backbone interact. energy: -0.001 local terms energy: -149.268864 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -603.713701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.046260 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.001 local terms energy: -162.909699 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.842 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -599.622214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.622214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385631 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.076 local terms energy: -168.066813 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.093610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241733 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.001 local terms energy: -144.144142 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.667 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -590.361933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.361933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.707539 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.001 local terms energy: -156.434743 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.564 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -572.976378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.976378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159589 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.008 local terms energy: -151.073328 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.327 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -574.868428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013430 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.007 local terms energy: -154.246212 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.110 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: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -562.838065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.838065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.027889 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.126 local terms energy: -156.605292 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -537.914719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.914719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.985461 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.006 local terms energy: -128.083998 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -46.227 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -499.334843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.334843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340267 (E_RNA) where: Base-Base interactions energy: -367.871 where: short stacking energy: -138.904 Base-Backbone interact. energy: 2.728 local terms energy: -137.562936 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -600.264832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.264832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.441705 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.042 local terms energy: -163.851071 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.550 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: 196 Temperature: 0.950000 Total energy: -609.078914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.078914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.192827 (E_RNA) where: Base-Base interactions energy: -448.932 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.000 local terms energy: -161.193338 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.385692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.467098 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.001 local terms energy: -151.772212 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -589.474148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834066 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.001 local terms energy: -155.382530 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -584.458321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.458321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.743658 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.003 local terms energy: -153.305725 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -567.142042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394865 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.028 local terms energy: -142.825957 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -569.944718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244167 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.004 local terms energy: -140.467950 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -571.479457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.717508 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.004 local terms energy: -149.033996 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.238 (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: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -507.815037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.815037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.983796 (E_RNA) where: Base-Base interactions energy: -369.787 where: short stacking energy: -138.429 Base-Backbone interact. energy: -0.173 local terms energy: -141.125157 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -539.937039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513839 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.003 local terms energy: -149.743214 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -46.273 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -600.903718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082398 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.051 local terms energy: -159.737236 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.547 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -592.156411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251443 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.259 local terms energy: -156.020506 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -603.947315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230081 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.156 local terms energy: -164.901873 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -591.172026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476468 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.002 local terms energy: -148.843479 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -46.699 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -588.796324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833621 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.043 local terms energy: -160.493776 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.967 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -563.424739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.424739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520586 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.019 local terms energy: -157.258235 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -560.565342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.565342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.830987 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.010 local terms energy: -143.445749 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -561.375784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452347 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.001 local terms energy: -145.991048 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.653 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -508.814641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.814641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.779608 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.010 local terms energy: -123.134867 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -539.473017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.473017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.695363 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.063 local terms energy: -130.054403 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -45.371 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -600.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965574 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.686858 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -604.644422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.644422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040403 (E_RNA) where: Base-Base interactions energy: -440.971 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.001 local terms energy: -164.067589 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -595.398028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.707706 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.004 local terms energy: -164.563817 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -593.838230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879657 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.000 local terms energy: -153.563301 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -576.436435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785697 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.001 local terms energy: -142.618983 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -582.100523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.815967 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.003 local terms energy: -149.376912 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -574.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348970 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.003 local terms energy: -151.021984 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.434 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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -547.082169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.082169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.620813 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.296 local terms energy: -138.550635 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -558.962194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338131 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.282 local terms energy: -141.551107 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -48.034 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -507.047098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.668092 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -145.965 Base-Backbone interact. energy: 7.606 local terms energy: -126.884714 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.036608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.036608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.230909 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.288 local terms energy: -171.140821 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.725 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: 199 Temperature: 0.950000 Total energy: -603.935253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.191070 (E_RNA) where: Base-Base interactions energy: -448.777 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.001 local terms energy: -155.413043 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -602.116407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601740 (E_RNA) where: Base-Base interactions energy: -441.057 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.002 local terms energy: -161.543045 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -583.672756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.089891 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.002 local terms energy: -147.284678 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -582.134732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377810 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.001 local terms energy: -146.837978 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -579.779704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096836 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.002 local terms energy: -149.427190 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.317 (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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -576.801036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993691 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.002 local terms energy: -153.197139 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -49.811 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: 199 Temperature: 1.250000 Total energy: -562.060138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.453795 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.042 local terms energy: -148.798126 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -558.280156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.559466 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.006 local terms energy: -141.156089 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -47.253 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: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -483.928671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.928671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.961509 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -135.320 Base-Backbone interact. energy: 0.918 local terms energy: -121.687789 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -604.680975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859953 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.239 local terms energy: -167.948304 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -594.343597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580567 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.219 local terms energy: -153.199792 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -596.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.202292 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.003 local terms energy: -168.239952 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.643861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911889 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.008 local terms energy: -155.292100 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -577.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.827298 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.001 local terms energy: -158.447548 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.467 (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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -580.041953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474956 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.007 local terms energy: -151.083642 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -576.152008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.152008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373887 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.122 local terms energy: -158.999296 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -46.134 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -563.406576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.406576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561629 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.002 local terms energy: -139.677037 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -48.121 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: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -556.696289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832012 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.001 local terms energy: -150.758321 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -489.992216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.992216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.584698 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -141.977 Base-Backbone interact. energy: 1.348 local terms energy: -127.499318 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 5.592 (S_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: 201 Temperature: 0.900000 Total energy: -615.781193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.781193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.106215 (E_RNA) where: Base-Base interactions energy: -452.168 where: short stacking energy: -177.238 Base-Backbone interact. energy: -0.001 local terms energy: -163.937573 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -52.335 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -602.998407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.437996 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.042 local terms energy: -163.722213 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.561 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: 201 Temperature: 1.000000 Total energy: -590.519695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.519695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836886 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -160.771756 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.592 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -587.966118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.966118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395406 (E_RNA) where: Base-Base interactions energy: -441.167 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.001 local terms energy: -147.227852 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -51.948 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -580.703018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969616 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.001 local terms energy: -161.707865 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.218 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -565.617529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721883 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.002 local terms energy: -154.990370 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 2.104 (S_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: 201 Temperature: 1.200000 Total energy: -580.050664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409062 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.002 local terms energy: -153.685680 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -570.532973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.124427 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.001 local terms energy: -157.570239 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.429 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: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -538.350604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.350604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.535080 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.012 local terms energy: -137.905701 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -476.988073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.988073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307202 (E_RNA) where: Base-Base interactions energy: -355.723 where: short stacking energy: -129.045 Base-Backbone interact. energy: -1.001 local terms energy: -123.790364 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.465161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.465161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607401 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.000 local terms energy: -170.528535 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -603.437531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496641 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.002 local terms energy: -166.812479 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -589.283892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475174 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.011 local terms energy: -149.330754 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.706895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.126585 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.298 local terms energy: -164.601602 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.961 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: 202 Temperature: 1.100000 Total energy: -594.699540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.021193 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.013 local terms energy: -152.990331 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -572.112161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317531 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.002 local terms energy: -147.937568 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -568.021902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264357 (E_RNA) where: Base-Base interactions energy: -420.628 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.002 local terms energy: -147.633696 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -573.718023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040417 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.001 local terms energy: -157.072780 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -542.735510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.735510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.987020 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.581 local terms energy: -132.278683 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -45.318 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -488.472566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.472566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.959726 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -130.287 Base-Backbone interact. energy: 2.449 local terms energy: -128.830253 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.496236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.496236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903394 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.000 local terms energy: -171.354785 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -52.155 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -604.147435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431508 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.002 local terms energy: -162.839232 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.358 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: 203 Temperature: 1.000000 Total energy: -589.892700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.373218 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.007 local terms energy: -155.938978 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.241359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838046 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -161.846365 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -575.440987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226541 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.007 local terms energy: -149.156638 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.555 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.347578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714316 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.087 local terms energy: -164.746062 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -574.748944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021786 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.004 local terms energy: -147.203203 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -557.328979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472516 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.010 local terms energy: -154.606205 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -48.217 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: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -537.372873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.372873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560562 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.002 local terms energy: -132.126526 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -492.311231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.311231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.716150 (E_RNA) where: Base-Base interactions energy: -387.141 where: short stacking energy: -141.382 Base-Backbone interact. energy: 0.760 local terms energy: -107.334346 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -611.379923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.379923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.431986 (E_RNA) where: Base-Base interactions energy: -440.977 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.042 local terms energy: -170.412641 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -611.457025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.457025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.807668 (E_RNA) where: Base-Base interactions energy: -444.996 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.000 local terms energy: -166.811765 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -595.977913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359209 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.003 local terms energy: -159.289628 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -591.371114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694521 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.002 local terms energy: -156.126617 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -589.174380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573078 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.000 local terms energy: -151.941780 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -577.600173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.600173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.018589 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.003 local terms energy: -151.296457 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.181 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -574.886836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165756 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.005 local terms energy: -152.020251 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -548.331196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.894613 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -147.480 Base-Backbone interact. energy: 1.240 local terms energy: -151.155902 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -46.855 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -540.346227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.346227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012661 (E_RNA) where: Base-Base interactions energy: -403.522 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.200 local terms energy: -137.404230 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -479.138773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.138773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947579 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -136.228 Base-Backbone interact. energy: 1.714 local terms energy: -128.545043 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -608.905351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.905351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.028120 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.002 local terms energy: -168.191227 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -605.012929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066885 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.000 local terms energy: -166.207148 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -597.484989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.484989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606696 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.001 local terms energy: -159.544309 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -597.973951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062025 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.003 local terms energy: -166.193829 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.449 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.517968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678460 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.212 local terms energy: -153.123283 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -575.556705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.047678 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.603680 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -563.612173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.612173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805241 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.007 local terms energy: -141.094249 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -48.713 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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -556.312013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.312013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503071 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.289 local terms energy: -148.079841 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -559.957057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568499 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.123 local terms energy: -139.597489 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -489.442094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.442094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.503155 (E_RNA) where: Base-Base interactions energy: -359.106 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.016 local terms energy: -135.178837 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.989537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.989537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205266 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.001 local terms energy: -164.967429 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -607.224650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.224650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.339195 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -164.140897 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -605.782254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.782254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.991697 (E_RNA) where: Base-Base interactions energy: -446.384 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.128 local terms energy: -159.480356 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.301 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -591.147936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473789 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -157.533733 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -581.230545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.230545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479534 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.015 local terms energy: -152.876574 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -570.432444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739281 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.163 local terms energy: -144.422506 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -44.266 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -559.993306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688389 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.290 local terms energy: -155.069706 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -571.751687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.751687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099392 (E_RNA) where: Base-Base interactions energy: -421.976 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.000 local terms energy: -150.123323 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -492.255866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.255866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797143 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.517 local terms energy: -133.268144 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -537.565555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.565555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.889689 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.196 local terms energy: -143.631186 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -45.061 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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -613.640334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.640334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.735928 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.041 local terms energy: -169.445205 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -609.667432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.757213 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.003 local terms energy: -166.689951 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -603.284921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.284921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.482931 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.002 local terms energy: -172.426657 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.980 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -588.152747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371831 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.001 local terms energy: -158.421825 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -586.460881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571484 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.025 local terms energy: -153.500980 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -49.320 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -566.146040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755230 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.007 local terms energy: -151.426769 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -575.477277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199461 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.002 local terms energy: -150.842126 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -575.252658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790334 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.041 local terms energy: -158.002962 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.283 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -504.044482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.044482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.500979 (E_RNA) where: Base-Base interactions energy: -369.868 where: short stacking energy: -140.847 Base-Backbone interact. energy: -1.422 local terms energy: -134.210362 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -541.760520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.760520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231831 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -149.754 Base-Backbone interact. energy: 1.330 local terms energy: -149.275115 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.082 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -608.970162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142882 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -177.185 Base-Backbone interact. energy: -0.001 local terms energy: -164.101386 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -604.283749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.283749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513043 (E_RNA) where: Base-Base interactions energy: -454.922 where: short stacking energy: -178.017 Base-Backbone interact. energy: -0.044 local terms energy: -149.547317 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.656 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: 208 Temperature: 1.000000 Total energy: -587.725434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.006578 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.002 local terms energy: -157.012369 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.481 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: 208 Temperature: 1.050000 Total energy: -591.323672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.323672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667332 (E_RNA) where: Base-Base interactions energy: -436.059 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.000 local terms energy: -155.608319 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -48.465 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -584.653281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.653281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.050075 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.005 local terms energy: -162.561373 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -564.432978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553241 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.002 local terms energy: -141.368719 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -565.454522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.454522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855145 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.002 local terms energy: -142.393014 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.826 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -569.124767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.124767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.467946 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.290 local terms energy: -149.880037 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -562.948205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187024 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -157.152 Base-Backbone interact. energy: 3.213 local terms energy: -145.494568 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -508.822886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.822886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.810334 (E_RNA) where: Base-Base interactions energy: -375.181 where: short stacking energy: -142.372 Base-Backbone interact. energy: 1.952 local terms energy: -136.581718 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -613.972468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.972468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.042935 (E_RNA) where: Base-Base interactions energy: -448.238 where: short stacking energy: -176.304 Base-Backbone interact. energy: -0.280 local terms energy: -165.524875 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.964 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -598.983374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169819 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.003 local terms energy: -156.707769 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -589.664776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.664776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042593 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.000 local terms energy: -158.797547 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -610.389358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.389358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.575886 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.002 local terms energy: -164.054165 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -582.023246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215753 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.003 local terms energy: -156.739554 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.501 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: 209 Temperature: 1.150000 Total energy: -582.090645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603935 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.001 local terms energy: -155.335503 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -563.977674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.358713 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.170 local terms energy: -149.753054 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -555.649014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280095 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.048 local terms energy: -139.205890 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -549.926100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.281355 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.001 local terms energy: -138.774483 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -497.027478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.027478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.036030 (E_RNA) where: Base-Base interactions energy: -377.539 where: short stacking energy: -136.706 Base-Backbone interact. energy: 3.015 local terms energy: -126.277292 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -612.032415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.032415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081392 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.004 local terms energy: -163.970063 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -591.533196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758629 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.078 local terms energy: -151.823799 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -592.744879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.085069 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -152.389411 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -588.958076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.107440 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.001 local terms energy: -153.235049 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -577.814507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007346 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.034 local terms energy: -155.159127 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -48.386 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: 210 Temperature: 1.150000 Total energy: -580.666777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.064141 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.263 local terms energy: -151.275927 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -576.699696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354454 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.004 local terms energy: -145.485165 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -566.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603368 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.005 local terms energy: -149.224706 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -497.428277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.428277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.746482 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -136.343 Base-Backbone interact. energy: 9.479 local terms energy: -123.522085 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -543.493667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.493667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.968827 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.026 local terms energy: -136.410156 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -613.137216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.243296 (E_RNA) where: Base-Base interactions energy: -452.172 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.003 local terms energy: -161.068257 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.758309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093769 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.002 local terms energy: -165.661912 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -589.944999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398130 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.002 local terms energy: -155.825491 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -51.028 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -584.508969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.508969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.664637 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.575 local terms energy: -153.012341 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.624 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -589.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582617 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.000 local terms energy: -164.140418 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -573.347901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.347901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697198 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.002 local terms energy: -148.523129 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -571.929894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994133 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.004 local terms energy: -154.229938 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -51.243 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -556.547156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.179941 (E_RNA) where: Base-Base interactions energy: -408.283 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.011 local terms energy: -148.886470 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -493.019011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.019011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.525590 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.689 local terms energy: -120.703539 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -37.479 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -538.749419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.112922 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.066 local terms energy: -134.332079 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -611.284387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.284387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.339330 (E_RNA) where: Base-Base interactions energy: -444.847 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.000 local terms energy: -166.491828 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.493 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -611.746301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075673 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.001 local terms energy: -167.158932 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -583.462311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724659 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.022 local terms energy: -157.812205 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -588.237296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751322 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.009 local terms energy: -153.537526 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -584.539874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783547 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.006 local terms energy: -147.191713 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -588.790730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176165 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.001 local terms energy: -155.279934 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.875 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -572.502613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779911 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.027 local terms energy: -150.938159 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -560.699508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.243472 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.003 local terms energy: -143.260292 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -549.656423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.656423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081405 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.002 local terms energy: -132.358595 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -45.916 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -478.786661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.786661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498765 (E_RNA) where: Base-Base interactions energy: -358.080 where: short stacking energy: -140.025 Base-Backbone interact. energy: 0.875 local terms energy: -127.294008 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 5.712 (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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -617.395647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.395647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.905452 (E_RNA) where: Base-Base interactions energy: -449.521 where: short stacking energy: -180.204 Base-Backbone interact. energy: -0.007 local terms energy: -168.376929 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -51.593 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -599.172471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286294 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.098 local terms energy: -165.814201 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.058015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.058015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338541 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.011 local terms energy: -169.845634 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -583.633308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.002055 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.160 local terms energy: -158.106122 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -591.036776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.602951 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.001 local terms energy: -162.686048 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -571.295054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.736502 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.013 local terms energy: -148.020681 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -572.000525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091138 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.002 local terms energy: -144.466267 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -558.849494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.355768 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.239 local terms energy: -132.921508 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -539.975322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581214 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -156.225 Base-Backbone interact. energy: 0.873 local terms energy: -135.910844 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -44.613 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -501.387780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.387780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187142 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -144.213 Base-Backbone interact. energy: 0.825 local terms energy: -119.100201 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -598.619148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803652 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.001 local terms energy: -160.149807 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -611.684482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.684482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.748830 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.002 local terms energy: -170.440908 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -51.491 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -596.818456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852187 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.579 local terms energy: -159.514666 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -586.925449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.925449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427208 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.007 local terms energy: -151.909247 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -586.704093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.704093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006087 (E_RNA) where: Base-Base interactions energy: -438.185 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.000 local terms energy: -148.820849 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -569.224979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661279 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.017 local terms energy: -152.165162 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -576.284277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701885 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.003 local terms energy: -147.959535 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.663 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: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -564.384816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130396 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.003 local terms energy: -148.650545 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -567.997621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244011 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.575 local terms energy: -148.781263 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.089 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -482.819358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.819358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.725142 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -130.403 Base-Backbone interact. energy: 0.155 local terms energy: -114.586902 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -610.064551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.064551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265476 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.047 local terms energy: -169.481025 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -52.209 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: 215 Temperature: 0.950000 Total energy: -600.723374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.723374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.964103 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.239 local terms energy: -170.683501 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -51.622 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: 215 Temperature: 1.000000 Total energy: -596.151201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259082 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.006 local terms energy: -162.174084 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -594.432706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690178 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.000 local terms energy: -165.346880 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -580.348854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568557 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.042 local terms energy: -151.393086 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -583.943922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.502107 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.076 local terms energy: -153.976635 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -570.046428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699215 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.001 local terms energy: -152.684628 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.609 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -564.288046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.288046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530960 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.001 local terms energy: -149.734805 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.557 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -543.166184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.166184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.861124 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.009 local terms energy: -135.219122 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -497.002612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.002612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043952 (E_RNA) where: Base-Base interactions energy: -366.453 where: short stacking energy: -134.428 Base-Backbone interact. energy: -1.003 local terms energy: -133.837476 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -611.076932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.076932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.261530 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.002 local terms energy: -166.433320 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -606.134238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.134238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.379421 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.006 local terms energy: -166.117791 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -590.408288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843447 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -156.425913 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.662392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.082987 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.157 local terms energy: -149.941401 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -579.854879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320285 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.289 local terms energy: -153.952899 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -571.387242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.790604 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.001 local terms energy: -150.748686 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -572.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592129 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.005 local terms energy: -145.198444 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -562.784780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.864948 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.003 local terms energy: -138.520135 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -49.853 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: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -548.226813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942473 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.004 local terms energy: -145.948059 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -505.267953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.584761 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -137.171 Base-Backbone interact. energy: -1.293 local terms energy: -131.582145 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 3.317 (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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -615.415670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.415670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.485889 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.004 local terms energy: -174.337681 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -604.049266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.073752 (E_RNA) where: Base-Base interactions energy: -442.765 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.157 local terms energy: -161.151629 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.700 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -598.256150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.256150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545471 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.002 local terms energy: -157.243756 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.993557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568872 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.436887 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.952 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -587.936926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.936926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.192245 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.044 local terms energy: -164.262322 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -576.522558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863071 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.282 local terms energy: -144.489416 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -558.113563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.113563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176980 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.003 local terms energy: -138.018708 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -562.972718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307619 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -163.124 Base-Backbone interact. energy: 0.180 local terms energy: -144.053501 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -45.775 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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -549.094741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.094741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.720746 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.001 local terms energy: -130.449851 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -498.598225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.598225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454640 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -130.961 Base-Backbone interact. energy: 0.013 local terms energy: -136.795719 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -39.665 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -602.908887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970701 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.148 local terms energy: -154.605076 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -595.224621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259803 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.005 local terms energy: -157.911344 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -585.354304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559807 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.002 local terms energy: -143.846369 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -580.868260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416950 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.003 local terms energy: -147.704047 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -50.433 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -582.318155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803971 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.006 local terms energy: -156.498635 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -51.169 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -584.099698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.314662 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.003 local terms energy: -160.508261 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -568.103746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812873 (E_RNA) where: Base-Base interactions energy: -428.988 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.006 local terms energy: -139.818859 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -564.025459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082876 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.026 local terms energy: -145.286154 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -551.319924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.926170 (E_RNA) where: Base-Base interactions energy: -413.908 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.002 local terms energy: -138.015570 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.022 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -497.904568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.904568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.758831 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -140.407 Base-Backbone interact. energy: 1.804 local terms energy: -118.712198 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -34.311 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -601.119362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271605 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.002 local terms energy: -163.069048 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -606.260670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.317128 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.124 local terms energy: -166.364511 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.938 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -599.748730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.748730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.943696 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -161.340078 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -600.431305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665198 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.010 local terms energy: -157.245875 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.577 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -582.017987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179256 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.003 local terms energy: -152.846669 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.113 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: 219 Temperature: 1.150000 Total energy: -575.883933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097949 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.157 local terms energy: -145.058595 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.058 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -586.176618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.405719 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.003 local terms energy: -158.811408 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.957 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -567.048663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529718 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.183 local terms energy: -148.583327 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -564.416470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.416470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.686997 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.001 local terms energy: -140.846731 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -505.280928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.475324 (E_RNA) where: Base-Base interactions energy: -391.306 where: short stacking energy: -141.944 Base-Backbone interact. energy: -0.021 local terms energy: -115.148615 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -615.783884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.783884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.933103 (E_RNA) where: Base-Base interactions energy: -449.304 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.126 local terms energy: -166.624034 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -606.468672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.468672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851007 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.001 local terms energy: -161.328874 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.361408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110964 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.123 local terms energy: -159.752790 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.248 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -585.529904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614851 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.009 local terms energy: -159.325345 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.284 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: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -582.911714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160851 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.123 local terms energy: -147.987908 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -574.190100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655960 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.004 local terms energy: -152.467816 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -583.173910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745511 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.412 local terms energy: -158.692422 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.263 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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -569.189354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421900 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.008 local terms energy: -141.844900 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -46.816 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: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -547.200688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512886 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.282 local terms energy: -137.201024 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -500.373778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.373778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.793810 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -142.753 Base-Backbone interact. energy: 4.101 local terms energy: -129.835075 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -614.104381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.104381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.270242 (E_RNA) where: Base-Base interactions energy: -443.341 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.000 local terms energy: -171.004838 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -607.058724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.058724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.448839 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.004 local terms energy: -166.375302 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.549 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: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -604.449162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.449162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.780989 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.000 local terms energy: -163.817223 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.865 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: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -583.674403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839208 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.001 local terms energy: -153.574517 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.368 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: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -583.835537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.835537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058519 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.002 local terms energy: -157.046792 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -578.232119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378940 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.015 local terms energy: -151.801091 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -575.282750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696643 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.003 local terms energy: -152.049100 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.797 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -578.112496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.112496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.357565 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.239 local terms energy: -144.499349 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -542.042478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220844 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.032 local terms energy: -127.832682 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -499.521833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.521833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.233696 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.880 local terms energy: -120.865289 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -603.557934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814775 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.002 local terms energy: -161.639919 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.498 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -605.380905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.617721 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.001 local terms energy: -159.189475 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -596.758364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085375 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.551414 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.303 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -596.741414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.741414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785055 (E_RNA) where: Base-Base interactions energy: -439.820 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.005 local terms energy: -156.960598 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -583.566863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859498 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.401 local terms energy: -154.900551 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.962 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -571.335279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409851 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.001 local terms energy: -138.665549 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -574.348343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.348343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.659149 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.001 local terms energy: -153.067375 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.221 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: 222 Temperature: 1.250000 Total energy: -569.380329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.380329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609312 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.003 local terms energy: -147.793181 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -548.327795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.327795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.589786 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.003 local terms energy: -147.567253 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.745 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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -486.403079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.403079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.829329 (E_RNA) where: Base-Base interactions energy: -348.617 where: short stacking energy: -133.230 Base-Backbone interact. energy: 2.094 local terms energy: -142.306559 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -608.123238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.123238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.354847 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.001 local terms energy: -161.335319 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -606.728715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.728715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.750797 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.000 local terms energy: -168.118166 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -598.139067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412964 (E_RNA) where: Base-Base interactions energy: -445.318 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -153.094526 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.759 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -594.925720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355729 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.003 local terms energy: -166.822128 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -576.440812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.596044 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.157 local terms energy: -145.214742 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -576.957801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.299356 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.003 local terms energy: -148.900789 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -578.080110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427063 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.004 local terms energy: -146.979259 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -564.571276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853154 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.003 local terms energy: -139.777988 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -559.749454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926579 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.001 local terms energy: -142.387133 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -485.760026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.760026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809795 (E_RNA) where: Base-Base interactions energy: -355.520 where: short stacking energy: -132.153 Base-Backbone interact. energy: -1.323 local terms energy: -130.139910 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -613.173658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.508040 (E_RNA) where: Base-Base interactions energy: -450.936 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.009 local terms energy: -162.563061 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.353043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379494 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.001 local terms energy: -168.790639 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -597.737898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832692 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.053 local terms energy: -154.302065 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -51.373 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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -591.470056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.470056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785132 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.002 local terms energy: -156.319865 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -579.449770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968808 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.000 local terms energy: -148.618051 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.418 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -576.617204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700814 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.006 local terms energy: -152.882249 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -47.359 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -579.979631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211687 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.001 local terms energy: -152.340884 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.232 (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: 224 Temperature: 1.250000 Total energy: -561.807239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456023 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.587 local terms energy: -155.919266 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.384 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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -548.061108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463777 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.003 local terms energy: -142.707819 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -479.323114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.323114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.838055 (E_RNA) where: Base-Base interactions energy: -360.383 where: short stacking energy: -132.312 Base-Backbone interact. energy: 0.273 local terms energy: -122.991711 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -615.979271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.979271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.138489 (E_RNA) where: Base-Base interactions energy: -443.914 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.001 local terms energy: -172.223765 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.655 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -605.451240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.451240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.593138 (E_RNA) where: Base-Base interactions energy: -449.423 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.250 local terms energy: -155.919416 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -593.255073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387488 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.025 local terms energy: -159.066362 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -577.851091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.851091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039428 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.002 local terms energy: -137.312833 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.362 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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -579.650292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893938 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.001 local terms energy: -142.918802 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -578.166427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.354020 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.010 local terms energy: -147.986722 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -573.007177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.007177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250153 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.004 local terms energy: -149.370754 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -555.670497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074779 (E_RNA) where: Base-Base interactions energy: -409.549 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.414 local terms energy: -146.112199 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.171 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -559.151814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773368 (E_RNA) where: Base-Base interactions energy: -402.962 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.002 local terms energy: -156.809069 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -50.016 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: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -487.594419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.410126 (E_RNA) where: Base-Base interactions energy: -367.988 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.861 local terms energy: -121.282523 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -36.297 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.718525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.718525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.734058 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.006 local terms energy: -167.448533 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -606.398968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556423 (E_RNA) where: Base-Base interactions energy: -446.195 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.001 local terms energy: -160.360754 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -594.272835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551459 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.288 local terms energy: -157.058662 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -576.516529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898531 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.001 local terms energy: -142.000437 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -581.723122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.723122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162186 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.005 local terms energy: -164.949210 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -584.747237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841015 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.168 local terms energy: -152.807393 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -559.231266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.231266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373288 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.011 local terms energy: -142.871393 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -559.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749113 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.001 local terms energy: -139.602471 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -549.105947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.105947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907906 (E_RNA) where: Base-Base interactions energy: -399.704 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.001 local terms energy: -150.202631 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -47.040 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -508.621506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276488 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -144.906 Base-Backbone interact. energy: 0.340 local terms energy: -135.365113 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.596 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -606.913210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961724 (E_RNA) where: Base-Base interactions energy: -445.473 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.002 local terms energy: -161.487558 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.676272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.676272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816496 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.000 local terms energy: -162.709927 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.194 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.975712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.975712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.081306 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.006 local terms energy: -158.568740 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -585.069811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300720 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.012 local terms energy: -161.110920 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -572.976995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.976995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053030 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.001 local terms energy: -147.319360 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.663 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -563.016885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052796 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.005 local terms energy: -136.013622 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -573.898569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.898569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413783 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.001 local terms energy: -148.775022 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -51.061 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -566.380631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737124 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.019 local terms energy: -150.762493 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.719 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -559.871411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.283249 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.455 local terms energy: -150.572763 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.264 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: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -500.363735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.462258 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.675 local terms energy: -138.823635 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -613.794416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.794416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.042480 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -173.564145 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -51.298 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: 228 Temperature: 0.950000 Total energy: -607.519935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.585039 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.001 local terms energy: -167.067608 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.730 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -590.672097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.672097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.846915 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.002 local terms energy: -152.767030 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.012 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -601.869392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.869392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907152 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.060 local terms energy: -161.630331 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -577.098428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286783 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.074 local terms energy: -152.898628 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -564.965480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179917 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.004 local terms energy: -144.471902 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -51.670 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -561.587568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.587568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.098216 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.003 local terms energy: -134.346602 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.885 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -576.468800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.726063 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.003 local terms energy: -158.443026 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -515.516896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.516896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.061661 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -142.886 Base-Backbone interact. energy: -1.181 local terms energy: -129.668545 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -41.533 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -549.541018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.541018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043771 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.005 local terms energy: -132.914904 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -48.148 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: 229 Temperature: 0.900000 Total energy: -611.130805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.130805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.299051 (E_RNA) where: Base-Base interactions energy: -448.636 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.001 local terms energy: -162.662648 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -603.106663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152369 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.075 local terms energy: -159.024363 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -609.637916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.637916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737604 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.241 local terms energy: -170.498596 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.173 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -586.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051356 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -167.290 Base-Backbone interact. energy: 0.398 local terms energy: -152.537297 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -51.100 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: 229 Temperature: 1.100000 Total energy: -580.915774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.915774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594227 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.001 local terms energy: -149.509071 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.882 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: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -573.061248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.061248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455659 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.004 local terms energy: -151.482420 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.598 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: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -574.015683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.236966 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.027 local terms energy: -155.035616 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -564.924333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.924333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213286 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.022 local terms energy: -149.656935 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -48.965 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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -528.759993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.759993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112240 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -147.031 Base-Backbone interact. energy: 2.274 local terms energy: -140.235767 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -553.613912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.613912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822928 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.158 local terms energy: -134.850289 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -46.193 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -612.314051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.314051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.383717 (E_RNA) where: Base-Base interactions energy: -447.794 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.156 local terms energy: -164.433154 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.756 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -609.212679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.212679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.431531 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.001 local terms energy: -163.461131 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -595.353990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405688 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.004 local terms energy: -164.243767 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.778 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -601.201429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340747 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.002 local terms energy: -163.925525 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -583.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425600 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.528 local terms energy: -154.243714 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.122 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -568.430066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757915 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.395 local terms energy: -149.984420 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.833 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -562.335518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.335518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.734369 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.007 local terms energy: -151.103572 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -573.586110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.586110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.952201 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.412 local terms energy: -151.377805 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -548.631746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010697 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.004 local terms energy: -128.594879 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.654 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -484.025545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.025545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.686900 (E_RNA) where: Base-Base interactions energy: -369.206 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.676 local terms energy: -117.805401 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -605.550625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660243 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.000 local terms energy: -165.550803 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -604.503897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671269 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.002 local terms energy: -160.707181 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -601.196874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341380 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.001 local terms energy: -163.226342 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -51.204 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: 231 Temperature: 1.050000 Total energy: -589.633611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815825 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.239 local terms energy: -159.800975 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.657 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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -592.619380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936498 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -158.447346 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -573.851337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.851337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594462 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.009 local terms energy: -157.338660 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -567.478315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.478315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632020 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.280 local terms energy: -144.066744 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -48.006 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: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -572.366793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534737 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.000 local terms energy: -150.138922 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -547.559407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.559407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021315 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.004 local terms energy: -137.116264 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -477.267108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.846436 (E_RNA) where: Base-Base interactions energy: -360.782 where: short stacking energy: -126.419 Base-Backbone interact. energy: -1.966 local terms energy: -115.098158 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -614.040319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.040319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262519 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.248 local terms energy: -172.948281 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -52.053 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -601.202753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466139 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.041 local terms energy: -165.781254 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.489 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -598.399772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601549 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.000 local terms energy: -160.081750 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -595.748474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.971953 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.001 local terms energy: -153.120559 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.736 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -586.629085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902342 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.001 local terms energy: -152.300906 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.977 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -588.328288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509611 (E_RNA) where: Base-Base interactions energy: -443.262 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.001 local terms energy: -145.498855 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -573.599203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146245 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.003 local terms energy: -142.808856 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -573.691849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.044294 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.122 local terms energy: -154.599704 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -49.899 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: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -545.031868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.031868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.546946 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.132 local terms energy: -141.669065 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -48.493 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -494.638354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.638354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.086271 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -129.325 Base-Backbone interact. energy: 2.604 local terms energy: -124.057885 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -615.593504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.593504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821512 (E_RNA) where: Base-Base interactions energy: -452.609 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.001 local terms energy: -163.211660 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -599.419795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530945 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.001 local terms energy: -155.176095 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -594.236883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.236883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413511 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.010 local terms energy: -155.053471 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -587.879023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043487 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.058 local terms energy: -157.160197 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -589.287948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.562957 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.041 local terms energy: -149.899645 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -583.301969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443898 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.002 local terms energy: -153.551075 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.835 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -568.360286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618615 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.000 local terms energy: -160.945200 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.726 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -583.160219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.160219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637347 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.156 local terms energy: -153.469652 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -51.784 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: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -552.508433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731846 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.011 local terms energy: -133.176264 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -503.712039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.712039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.839717 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -141.530 Base-Backbone interact. energy: -0.180 local terms energy: -132.846580 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.981273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.981273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135288 (E_RNA) where: Base-Base interactions energy: -443.560 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.003 local terms energy: -167.572658 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.921 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: 234 Temperature: 0.950000 Total energy: -598.987905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.987905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132023 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -176.216 Base-Backbone interact. energy: -0.156 local terms energy: -159.239074 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -608.817059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.817059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958958 (E_RNA) where: Base-Base interactions energy: -446.506 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.001 local terms energy: -162.452080 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.340 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -592.574864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206306 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.000 local terms energy: -152.569645 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -587.921923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.141405 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.002 local terms energy: -158.392696 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -582.211939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624874 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.001 local terms energy: -154.804197 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -47.835 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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -579.869766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328942 (E_RNA) where: Base-Base interactions energy: -427.338 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.005 local terms energy: -152.986008 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -578.272048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.272048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477008 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.123 local terms energy: -157.760367 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -501.792463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.792463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.633800 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -132.908 Base-Backbone interact. energy: 3.742 local terms energy: -134.492299 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 3.841 (S_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: 234 Temperature: 1.350000 Total energy: -558.079074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.275563 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.238 local terms energy: -152.516962 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.835 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -607.910428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.910428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912701 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.001 local terms energy: -165.564616 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -609.389128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.389128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.502114 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.000 local terms energy: -160.506486 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -597.762728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997568 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.000 local terms energy: -163.371453 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -51.870 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -594.406200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.406200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.523624 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.001 local terms energy: -156.478873 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.997 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -584.378732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786234 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.001 local terms energy: -150.506327 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -577.703186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859427 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.002 local terms energy: -151.788330 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.154 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -570.181578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579463 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.004 local terms energy: -149.958273 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -560.524714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789025 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.001 local terms energy: -143.593685 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -490.682358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.682358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.935243 (E_RNA) where: Base-Base interactions energy: -357.679 where: short stacking energy: -130.388 Base-Backbone interact. energy: -0.032 local terms energy: -134.224468 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -558.791756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.437724 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.019 local terms energy: -152.362294 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -614.108412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.329510 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.000 local terms energy: -165.549149 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.221 (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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -600.086082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419234 (E_RNA) where: Base-Base interactions energy: -437.524 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.001 local terms energy: -162.894921 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.679 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: 236 Temperature: 1.000000 Total energy: -600.241605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722348 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.000 local terms energy: -166.321886 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -594.295431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558509 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -162.669 Base-Backbone interact. energy: 0.127 local terms energy: -159.383071 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -52.287 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -585.297277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660562 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.291 local terms energy: -157.306770 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -580.893414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319897 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.001 local terms energy: -157.233467 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.624 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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -567.994101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439119 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.008 local terms energy: -153.454498 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -565.272877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758212 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.007 local terms energy: -157.092009 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -561.014985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464406 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.008 local terms energy: -151.190531 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -494.061507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.061507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.130953 (E_RNA) where: Base-Base interactions energy: -355.732 where: short stacking energy: -129.565 Base-Backbone interact. energy: -1.360 local terms energy: -142.038531 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 5.069 (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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -614.478204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.478204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569428 (E_RNA) where: Base-Base interactions energy: -448.180 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.239 local terms energy: -166.272792 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -605.014672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.014672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226778 (E_RNA) where: Base-Base interactions energy: -433.006 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.003 local terms energy: -172.218226 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -599.495563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.495563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751956 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.001 local terms energy: -152.988762 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -593.237642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573679 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.574 local terms energy: -167.029893 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -585.807927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.807927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871975 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.122 local terms energy: -154.267677 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -588.423927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.423927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493935 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.002 local terms energy: -157.068630 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -568.468193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564193 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.014 local terms energy: -149.215685 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -572.345311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375226 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.001 local terms energy: -139.984288 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -49.594 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -571.777945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280817 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.001 local terms energy: -142.770656 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.999 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -495.228933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.228933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.542021 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -136.812 Base-Backbone interact. energy: 2.939 local terms energy: -126.137200 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.293483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.293483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.733690 (E_RNA) where: Base-Base interactions energy: -446.336 where: short stacking energy: -171.390 Base-Backbone interact. energy: -0.001 local terms energy: -161.397200 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -603.881382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.225672 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -166.670 Base-Backbone interact. energy: 0.310 local terms energy: -168.259738 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -597.418712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.418712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.512471 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.008 local terms energy: -154.742874 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -580.940134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088796 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.001 local terms energy: -149.898595 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -581.292948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.292948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338106 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.006 local terms energy: -148.931220 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -581.073718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.073718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739805 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.002 local terms energy: -158.751629 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -575.130364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371551 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.576 local terms energy: -156.520108 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -568.201291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.861215 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.001 local terms energy: -150.480364 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -51.947 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -566.969854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057123 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.002 local terms energy: -147.333665 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -50.242 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -484.905769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.905769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.566690 (E_RNA) where: Base-Base interactions energy: -354.486 where: short stacking energy: -132.225 Base-Backbone interact. energy: 1.585 local terms energy: -138.665685 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -613.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.599079 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.211 local terms energy: -165.579893 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -605.015245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.015245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.163450 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.281 local terms energy: -166.437662 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -601.499509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719661 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.005 local terms energy: -165.068718 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -591.926049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265137 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.001 local terms energy: -153.093980 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.468 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -585.995710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128346 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.001 local terms energy: -154.958909 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -579.036534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.036534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158108 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.015 local terms energy: -163.128568 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.627 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -577.992063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.344537 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.003 local terms energy: -157.396676 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.834 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -574.850104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252798 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.021 local terms energy: -152.857860 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.423 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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -561.498542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035716 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.002 local terms energy: -149.672231 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -500.780290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.780290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.262422 (E_RNA) where: Base-Base interactions energy: -379.498 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.880 local terms energy: -123.884354 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -611.891748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387838 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.279 local terms energy: -168.046786 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.408 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -605.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.583173 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.000 local terms energy: -162.634287 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -49.915 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -600.962499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.100719 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.280 local terms energy: -163.735540 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -597.871032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979100 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -165.026258 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -579.660265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.843039 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.238 local terms energy: -156.881925 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -581.900127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.900127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288552 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.008 local terms energy: -162.681012 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -576.330451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650648 (E_RNA) where: Base-Base interactions energy: -435.167 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.576 local terms energy: -140.908054 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -51.052 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -568.538468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971172 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.011 local terms energy: -148.191714 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -557.776429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.245281 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.017 local terms energy: -143.711352 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.919 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -481.905763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.905763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.012001 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -126.059 Base-Backbone interact. energy: -1.325 local terms energy: -118.327640 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -34.009 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -606.644014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.644014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730953 (E_RNA) where: Base-Base interactions energy: -450.755 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.009 local terms energy: -157.608805 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -600.124705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.426049 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.002 local terms energy: -159.299399 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.908 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -603.175757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601774 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.002 local terms energy: -166.156109 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -596.584586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.671923 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.241 local terms energy: -161.025833 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.715998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957632 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.003 local terms energy: -151.440295 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -574.216390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.216390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287510 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.000 local terms energy: -148.966962 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -574.774438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.774438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.785797 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.003 local terms energy: -153.746676 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -576.769511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.091679 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.002 local terms energy: -153.001977 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.781 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: 241 Temperature: 1.300000 Total energy: -558.474295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.474295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.600778 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.004 local terms energy: -145.898892 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -486.314069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.314069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.021300 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -139.695 Base-Backbone interact. energy: 0.347 local terms energy: -118.041906 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 2.707 (S_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: 242 Temperature: 0.900000 Total energy: -613.102014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.102014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.374997 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.001 local terms energy: -171.473731 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.235609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.235609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.615917 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.004 local terms energy: -164.809823 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.426 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: 242 Temperature: 1.000000 Total energy: -598.889265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.889265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257396 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.000 local terms energy: -163.218990 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.954 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -595.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744802 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.002 local terms energy: -157.163512 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -569.565490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.565490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017915 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.003 local terms energy: -153.593778 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -574.295136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383003 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -159.340 Base-Backbone interact. energy: 0.952 local terms energy: -163.302808 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -573.040144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347816 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.157 local terms energy: -138.458338 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -50.522 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -575.091447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260213 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.002 local terms energy: -153.224300 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.892 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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -556.196617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.196617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.633176 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.007 local terms energy: -137.530939 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -491.599031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.599031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.624681 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.162 local terms energy: -129.347592 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -604.421735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.421735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.741427 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.000 local terms energy: -166.900220 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -602.813692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.813692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.914956 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.042 local terms energy: -160.550318 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -593.735214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855830 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.012 local terms energy: -165.993134 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.861 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -597.658169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831805 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.000 local terms energy: -159.386760 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -581.229311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.694989 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.001 local terms energy: -148.279484 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.466 (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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -579.945583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099476 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.004 local terms energy: -151.714633 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -578.158644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441268 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -162.484 Base-Backbone interact. energy: 0.139 local terms energy: -157.316339 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -569.251754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.251754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423480 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.004 local terms energy: -157.210765 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -52.036 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -563.749269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986511 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.002 local terms energy: -146.608279 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -495.323059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.323059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484715 (E_RNA) where: Base-Base interactions energy: -356.241 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.616 local terms energy: -141.627382 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.238892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437680 (E_RNA) where: Base-Base interactions energy: -443.534 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.001 local terms energy: -161.902693 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -597.564296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.564296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.973081 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.005 local terms energy: -165.898553 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.551 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: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -604.979971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.979971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.305380 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.000 local terms energy: -162.739239 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -581.968911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306821 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.004 local terms energy: -152.992112 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -590.324137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054508 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.002 local terms energy: -153.801656 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -50.339 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -579.915992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.915992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180731 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.022 local terms energy: -157.802507 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -572.777329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130923 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.006 local terms energy: -158.794315 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -562.735575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.996303 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.007 local terms energy: -148.479028 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -554.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.930893 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.002 local terms energy: -140.939124 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.211 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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -511.150027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.444270 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.816 local terms energy: -125.326276 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -38.133 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: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -612.088742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.088742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.225561 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.003 local terms energy: -166.141626 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -51.164 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: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -611.704838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.704838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.782684 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.003 local terms energy: -171.296914 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.771 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: 245 Temperature: 1.000000 Total energy: -595.995781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.995781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279239 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.208 local terms energy: -161.380942 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -590.640567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966028 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.009 local terms energy: -159.637272 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.312955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.818811 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.004 local terms energy: -148.865652 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -576.616415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941054 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.009 local terms energy: -145.432234 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.352 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: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -574.531618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035735 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -160.122 Base-Backbone interact. energy: 0.321 local terms energy: -154.159483 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.238 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -559.094104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330620 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.213 local terms energy: -138.795858 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.766 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: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -566.974000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.106863 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.001 local terms energy: -150.065958 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -493.227004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.227004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.482444 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -137.236 Base-Backbone interact. energy: 0.525 local terms energy: -127.041879 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -39.836 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -618.887972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.887972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.320311 (E_RNA) where: Base-Base interactions energy: -452.707 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.041 local terms energy: -166.572313 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -609.698635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.698635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812556 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.000 local terms energy: -169.060003 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -591.061632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141965 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.002 local terms energy: -161.132054 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -590.085979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347388 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.172 local terms energy: -161.147366 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -608.429543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623920 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.000 local terms energy: -170.018125 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -50.422 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -581.922400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.922400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242375 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.000 local terms energy: -158.997149 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -574.763849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.763849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963798 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.005 local terms energy: -153.831191 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.243 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: 246 Temperature: 1.250000 Total energy: -569.136716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272847 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.289 local terms energy: -152.099978 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.835 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: 246 Temperature: 1.300000 Total energy: -555.636690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.636690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887761 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.002 local terms energy: -146.063086 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -488.238684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.965903 (E_RNA) where: Base-Base interactions energy: -364.594 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.566 local terms energy: -125.805803 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 2.727 (S_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: 247 Temperature: 0.900000 Total energy: -616.342351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.342351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.385245 (E_RNA) where: Base-Base interactions energy: -449.277 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.041 local terms energy: -167.067200 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -609.293218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.931937 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.002 local terms energy: -171.333776 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -52.766 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -601.732706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946522 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.001 local terms energy: -159.001451 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -594.757934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001072 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.021 local terms energy: -159.913110 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -578.214613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.214613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591567 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.632 local terms energy: -153.015967 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -573.034719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525550 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.002 local terms energy: -143.963943 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -560.517065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.932345 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.346 local terms energy: -144.825504 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -46.054 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: 247 Temperature: 1.250000 Total energy: -564.953542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.953542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059022 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.013 local terms energy: -138.690567 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -562.131202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551356 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.008 local terms energy: -146.525386 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -486.839094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.252977 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -128.867 Base-Backbone interact. energy: 0.513 local terms energy: -125.625140 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -620.783805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.783805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.904394 (E_RNA) where: Base-Base interactions energy: -446.700 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.001 local terms energy: -174.203575 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -51.737 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -602.833627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.956570 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.042 local terms energy: -160.973920 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -592.949452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014896 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.028 local terms energy: -153.636590 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -49.822 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -595.874678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.874678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959528 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.002 local terms energy: -153.414042 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.874 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -589.106530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.534289 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.002 local terms energy: -151.470735 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -578.424265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860411 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.002 local terms energy: -154.724693 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -579.960694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.960694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.209353 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.284 local terms energy: -161.466484 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -552.520171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956332 (E_RNA) where: Base-Base interactions energy: -406.564 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.009 local terms energy: -146.383450 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -557.869493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295082 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.004 local terms energy: -144.027433 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.888 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -472.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.380622 (E_RNA) where: Base-Base interactions energy: -351.875 where: short stacking energy: -133.330 Base-Backbone interact. energy: 1.339 local terms energy: -128.844636 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 6.998 (S_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: 249 Temperature: 0.900000 Total energy: -610.147196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.147196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.220592 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.001 local terms energy: -165.569294 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.492 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: 249 Temperature: 0.950000 Total energy: -601.686438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833052 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.001 local terms energy: -163.361107 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -51.291 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -597.632447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.632447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728256 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.290 local terms energy: -153.863364 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -588.193043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622078 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.002 local terms energy: -153.148395 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.626 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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -584.227847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.448204 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.001 local terms energy: -156.552365 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -568.591313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.833158 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.004 local terms energy: -142.036700 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -570.748481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888328 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.002 local terms energy: -147.879697 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -560.318343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530124 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.010 local terms energy: -145.091449 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -565.394296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827793 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.001 local terms energy: -144.180249 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -49.461 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -502.985182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.978363 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.076 local terms energy: -133.203905 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -607.932763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.932763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321701 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.001 local terms energy: -168.859624 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.052 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: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -603.281969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.281969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.740321 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.001 local terms energy: -161.993584 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -601.362171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.673996 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.631 local terms energy: -166.532287 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.534 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -591.857460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.273217 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.003 local terms energy: -160.021047 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -575.477842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633860 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -157.834 Base-Backbone interact. energy: 0.978 local terms energy: -151.594425 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -575.684761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053229 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.002 local terms energy: -145.848565 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.576 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -573.518257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813740 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.001 local terms energy: -159.308627 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.110 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -560.833317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.833317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310168 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.127 local terms energy: -155.620660 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -561.950164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.950164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192173 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.003 local terms energy: -141.788478 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -487.972267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.972267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.379097 (E_RNA) where: Base-Base interactions energy: -355.506 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.990 local terms energy: -135.918461 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -602.709460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.809776 (E_RNA) where: Base-Base interactions energy: -446.360 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.001 local terms energy: -156.449111 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.122 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -594.906451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326659 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.006 local terms energy: -162.573101 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.217 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -594.188569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.462091 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.001 local terms energy: -158.825882 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -598.039770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151559 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.764127 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -573.944913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.944913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.610876 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.001 local terms energy: -154.908727 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -584.216571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.216571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.589633 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.001 local terms energy: -155.163802 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -568.696817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090764 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.001 local terms energy: -146.543237 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -558.814180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.814180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.894730 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.002 local terms energy: -134.143221 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -45.949 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -549.284772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.284772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.561007 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -160.104 Base-Backbone interact. energy: 3.377 local terms energy: -127.187513 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -465.110403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.110403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669805 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.781 local terms energy: -127.784741 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -607.530310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.530310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.749827 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.043 local terms energy: -166.782444 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -599.863521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.863521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.949172 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.042 local terms energy: -157.773604 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -601.189573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488160 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.239 local terms energy: -166.776478 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -593.790015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379250 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.000 local terms energy: -166.006043 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.544 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -578.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963391 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.001 local terms energy: -154.010016 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -559.679469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.679469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207279 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.004 local terms energy: -145.774710 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.155561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711991 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.001 local terms energy: -153.477557 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -570.565157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730789 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.001 local terms energy: -152.767203 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -47.846 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -565.582446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.972825 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.003 local terms energy: -136.013571 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -463.479097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.479097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.110354 (E_RNA) where: Base-Base interactions energy: -348.704 where: short stacking energy: -125.501 Base-Backbone interact. energy: 5.480 local terms energy: -122.280950 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.584249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845821 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.047 local terms energy: -164.023890 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -604.076645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.076645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271086 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.003 local terms energy: -166.690872 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -596.721246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077012 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -161.881952 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.771 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -599.682672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.682672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997322 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.175 local terms energy: -161.210204 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -578.821127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416421 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.000 local terms energy: -155.525220 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -572.257377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622894 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.169 local terms energy: -147.288308 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.838 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -556.752040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.163142 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.005 local terms energy: -137.912480 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -565.968721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.968721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.324839 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -161.654 Base-Backbone interact. energy: 0.883 local terms energy: -151.268458 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.176 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: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -553.918966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722779 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.002 local terms energy: -143.066842 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -464.000824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.000824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.310470 (E_RNA) where: Base-Base interactions energy: -331.890 where: short stacking energy: -125.884 Base-Backbone interact. energy: 0.308 local terms energy: -134.728276 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -620.584428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.584428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.805171 (E_RNA) where: Base-Base interactions energy: -447.993 where: short stacking energy: -177.471 Base-Backbone interact. energy: -0.001 local terms energy: -172.811719 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -52.859 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -607.727804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.804507 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.123 local terms energy: -163.704112 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.421471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603710 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.001 local terms energy: -158.678864 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -582.682659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844572 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.006 local terms energy: -152.372371 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -587.035140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.035140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.457518 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.010 local terms energy: -157.481987 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -579.660374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.876207 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.002 local terms energy: -158.804015 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -573.945610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.945610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461868 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.001 local terms energy: -155.800811 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -551.179526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674631 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.005 local terms energy: -147.867951 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -566.263542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.263542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698471 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.001 local terms energy: -149.468688 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -449.038583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.038583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.397813 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -121.377 Base-Backbone interact. energy: 0.304 local terms energy: -116.377309 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -626.297800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.297800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.354325 (E_RNA) where: Base-Base interactions energy: -451.111 where: short stacking energy: -177.481 Base-Backbone interact. energy: -0.044 local terms energy: -175.199400 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.366985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.366985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.563223 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.002 local terms energy: -163.423213 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.626 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -597.606810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839097 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -166.092 Base-Backbone interact. energy: 0.064 local terms energy: -158.904155 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.179 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: 255 Temperature: 1.050000 Total energy: -580.466846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053126 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.048 local terms energy: -153.752856 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -577.976886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065017 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.003 local terms energy: -156.327693 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -49.183 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: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -583.864379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.115427 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -154.689576 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -557.794120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207503 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.033 local terms energy: -142.379002 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -47.767 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -553.283891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.283891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831395 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.035 local terms energy: -137.083937 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.658 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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -560.967061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.967061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.142201 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.003 local terms energy: -142.729735 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -461.013334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.013334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.729331 (E_RNA) where: Base-Base interactions energy: -340.132 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.565 local terms energy: -122.032375 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -607.748803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.020033 (E_RNA) where: Base-Base interactions energy: -445.674 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.002 local terms energy: -162.343899 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -612.457237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.613466 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.000 local terms energy: -166.377209 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.670 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -594.257760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360097 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.054 local terms energy: -157.274228 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -588.102459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357034 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.005 local terms energy: -164.144872 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.255 (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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -588.788679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962588 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.001 local terms energy: -154.560063 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -573.010374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566892 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.078 local terms energy: -148.945071 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -572.723446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957202 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.018 local terms energy: -143.021655 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -564.804648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.112767 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.005 local terms energy: -152.499795 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -571.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.950850 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.001 local terms energy: -147.281932 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -476.188763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.342946 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -126.234 Base-Backbone interact. energy: 2.498 local terms energy: -128.112984 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -613.171238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.171238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.468925 (E_RNA) where: Base-Base interactions energy: -445.543 where: short stacking energy: -172.464 Base-Backbone interact. energy: -0.000 local terms energy: -167.925553 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -603.076366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.076366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.163731 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.001 local terms energy: -156.985225 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -597.658863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826282 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.001 local terms energy: -164.499711 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -594.148278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304306 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.000 local terms energy: -156.885778 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -50.400 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.510936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845309 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.006 local terms energy: -144.967124 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -580.462886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156341 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.786 local terms energy: -148.367950 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.488 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -570.524893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.524893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979053 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.001 local terms energy: -155.607761 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -569.601632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040233 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.015 local terms energy: -153.853284 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.312 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: 257 Temperature: 1.300000 Total energy: -561.247057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457786 (E_RNA) where: Base-Base interactions energy: -412.213 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.317 local terms energy: -148.927680 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -47.932 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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -471.755969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.755969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726371 (E_RNA) where: Base-Base interactions energy: -357.472 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.022 local terms energy: -117.232170 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.125874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.125874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216035 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.000 local terms energy: -171.723225 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -601.872537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008420 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.238 local terms energy: -162.121796 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.647 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -611.745720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.745720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.981678 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -177.996 Base-Backbone interact. energy: -0.000 local terms energy: -164.203758 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.589 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -601.263243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417556 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.001 local terms energy: -160.995217 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.176 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: 258 Temperature: 1.100000 Total energy: -580.763205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021657 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.412 local terms energy: -154.687986 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -567.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941069 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -168.926 Base-Backbone interact. energy: 0.535 local terms energy: -137.026754 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -48.177 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -581.656335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879372 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.577 local terms energy: -157.864335 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.347 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: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -559.363635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831026 (E_RNA) where: Base-Base interactions energy: -409.265 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.019 local terms energy: -151.720026 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -559.812824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009970 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.013 local terms energy: -137.654692 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -494.175408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.175408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331259 (E_RNA) where: Base-Base interactions energy: -360.958 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.066 local terms energy: -134.306910 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.388328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.436797 (E_RNA) where: Base-Base interactions energy: -447.874 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.041 local terms energy: -159.521669 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.813 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -610.767760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.767760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.930126 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.042 local terms energy: -168.208420 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -52.258 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: 259 Temperature: 1.000000 Total energy: -598.533984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.533984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.859635 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.019 local terms energy: -162.545787 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -589.145190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530093 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.005 local terms energy: -156.146019 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -592.396802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690284 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -169.948 Base-Backbone interact. energy: 0.186 local terms energy: -155.001555 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -51.161 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: 259 Temperature: 1.150000 Total energy: -578.365256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718227 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.003 local terms energy: -154.434538 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.586 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -562.510118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131660 (E_RNA) where: Base-Base interactions energy: -418.308 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.012 local terms energy: -144.811447 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -47.782 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -570.539079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.539079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.737737 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.025 local terms energy: -151.673532 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -551.457422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.457422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959912 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -156.119 Base-Backbone interact. energy: 0.052 local terms energy: -145.106336 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -494.981838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.981838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056205 (E_RNA) where: Base-Base interactions energy: -376.202 where: short stacking energy: -139.596 Base-Backbone interact. energy: 1.552 local terms energy: -121.406959 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -611.614345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.614345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.715408 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.000 local terms energy: -164.267579 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.904 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -604.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303153 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.043 local terms energy: -163.611768 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.745 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: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -600.899023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125115 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.002 local terms energy: -165.112777 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -593.196929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.196929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516403 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.001 local terms energy: -160.822507 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -586.858132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040236 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.002 local terms energy: -158.623990 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.657793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.969048 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.000 local terms energy: -154.310842 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.973 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -561.048697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.723308 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.028 local terms energy: -156.359234 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -556.033721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297910 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -161.435 Base-Backbone interact. energy: 0.709 local terms energy: -136.393658 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -47.068 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: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -549.628714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.889444 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.028 local terms energy: -141.113864 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -492.497221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.497221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.539045 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -133.160 Base-Backbone interact. energy: -0.719 local terms energy: -121.127777 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -608.796051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.116690 (E_RNA) where: Base-Base interactions energy: -442.341 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.000 local terms energy: -166.775378 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -49.503 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -600.028623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.609217 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.002 local terms energy: -156.626226 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.314 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -596.323683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597723 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.003 local terms energy: -155.673802 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.504 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -596.566770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040097 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.001 local terms energy: -160.205646 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -586.991737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682906 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -168.015 Base-Backbone interact. energy: 0.086 local terms energy: -158.860455 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -562.427389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808538 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.047 local terms energy: -136.189097 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -45.550 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -573.489562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.489562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805216 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.001 local terms energy: -147.543097 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.519 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: 261 Temperature: 1.250000 Total energy: -556.231994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356294 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -150.635 Base-Backbone interact. energy: 1.786 local terms energy: -147.518768 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -552.814691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.814691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.468169 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.097 local terms energy: -145.294945 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -487.896393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.896393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.461453 (E_RNA) where: Base-Base interactions energy: -365.894 where: short stacking energy: -136.517 Base-Backbone interact. energy: -1.390 local terms energy: -123.177502 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 2.565 (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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -609.916825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108660 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.042 local terms energy: -164.913831 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.066 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: 262 Temperature: 0.950000 Total energy: -604.652328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.652328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.787693 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.000 local terms energy: -172.042445 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -598.514462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952999 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.006 local terms energy: -155.217930 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -591.257951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057174 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.001 local terms energy: -163.877843 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -580.923218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.923218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.276470 (E_RNA) where: Base-Base interactions energy: -425.714 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.004 local terms energy: -155.559063 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -585.714124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108304 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.003 local terms energy: -159.741597 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -552.827324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233876 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.155 local terms energy: -144.983810 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -564.733195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.444733 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.001 local terms energy: -149.854820 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -46.850 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -554.840477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.840477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996601 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -155.605 Base-Backbone interact. energy: 0.630 local terms energy: -139.417896 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -476.903186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.903186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.497387 (E_RNA) where: Base-Base interactions energy: -351.709 where: short stacking energy: -137.983 Base-Backbone interact. energy: 0.589 local terms energy: -130.377181 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -612.004953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.004953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.134812 (E_RNA) where: Base-Base interactions energy: -444.296 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.001 local terms energy: -168.345320 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -607.695461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.695461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941631 (E_RNA) where: Base-Base interactions energy: -440.409 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.122 local terms energy: -167.410865 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.436 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: 263 Temperature: 1.000000 Total energy: -600.278297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603842 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.182 local terms energy: -165.978547 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -595.501614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.726570 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.005 local terms energy: -162.821633 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -580.692387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.692387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781335 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.002 local terms energy: -151.950534 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -569.272454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.272454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.315141 (E_RNA) where: Base-Base interactions energy: -430.004 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.117 local terms energy: -139.194450 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -567.620028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224346 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.000 local terms energy: -153.718522 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -560.814457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422244 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.052 local terms energy: -149.462122 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -47.283 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -562.655131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071081 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -157.157 Base-Backbone interact. energy: 0.851 local terms energy: -147.423322 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.323 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -491.040531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.040531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.383961 (E_RNA) where: Base-Base interactions energy: -362.095 where: short stacking energy: -138.401 Base-Backbone interact. energy: 0.084 local terms energy: -130.373063 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.200011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.200011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350210 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.041 local terms energy: -163.711839 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.188604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433376 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.212 local terms energy: -164.738177 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -601.162639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458634 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.001 local terms energy: -161.645707 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.597 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: 264 Temperature: 1.050000 Total energy: -589.800730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036549 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.052 local terms energy: -154.343580 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -52.629 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -582.410967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.567378 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.150 local terms energy: -157.782105 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -560.468151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.468151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846693 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.058 local terms energy: -149.399137 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -563.211316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.211316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613458 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.002 local terms energy: -136.984627 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -47.312 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -559.555566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783301 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -135.822190 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -573.324452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.324452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805890 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.002 local terms energy: -156.511532 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -47.018 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -484.620714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.620714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.841590 (E_RNA) where: Base-Base interactions energy: -372.323 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.515 local terms energy: -114.003046 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 2.221 (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: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -614.436367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.436367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.643866 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.001 local terms energy: -169.273002 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -613.167830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.167830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.190444 (E_RNA) where: Base-Base interactions energy: -445.074 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.041 local terms energy: -169.074960 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.797983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553071 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.001 local terms energy: -170.842300 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.815 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -602.238198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.238198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568009 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.002 local terms energy: -158.608257 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -591.963775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.098939 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.002 local terms energy: -160.952963 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -572.061610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837443 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.003 local terms energy: -151.464620 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.238 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: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -548.483957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.840526 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.191 local terms energy: -146.488130 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -576.211213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.211213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546993 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.000 local terms energy: -152.285344 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -566.716265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.087183 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.001 local terms energy: -148.785042 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -50.062 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -469.757787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.757787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.686072 (E_RNA) where: Base-Base interactions energy: -361.483 where: short stacking energy: -126.747 Base-Backbone interact. energy: -0.796 local terms energy: -113.406848 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -611.814705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.814705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.056288 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.000 local terms energy: -168.512961 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -604.451822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.608491 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -164.508 Base-Backbone interact. energy: 0.967 local terms energy: -169.856901 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -607.136963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.136963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182917 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.001 local terms energy: -168.820185 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.638 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: 266 Temperature: 1.050000 Total energy: -597.203985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.203985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518947 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.001 local terms energy: -160.778654 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -582.369372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.369372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.563085 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.002 local terms energy: -154.366250 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -52.194 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: 266 Temperature: 1.150000 Total energy: -579.376245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.713952 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.007 local terms energy: -152.813440 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.190 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -570.452022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.452022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.638514 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.041 local terms energy: -143.311503 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.964 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -546.930317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.930317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091656 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.185 local terms energy: -147.668045 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -559.834834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.834834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438874 (E_RNA) where: Base-Base interactions energy: -414.041 where: short stacking energy: -161.448 Base-Backbone interact. energy: 0.103 local terms energy: -146.500852 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -467.013579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.013579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.734976 (E_RNA) where: Base-Base interactions energy: -349.106 where: short stacking energy: -122.841 Base-Backbone interact. energy: -0.053 local terms energy: -118.575273 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -33.414 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -612.784243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.784243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.087080 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.001 local terms energy: -169.228959 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -52.836 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -614.308952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.308952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.586985 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.244 local terms energy: -170.243480 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.790 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -600.063777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122672 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.024 local terms energy: -162.146386 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.501 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -586.743626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.951477 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -160.398 Base-Backbone interact. energy: 0.569 local terms energy: -161.454073 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -50.869 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -584.223646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.568525 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.122 local terms energy: -158.020435 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -51.371 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: 267 Temperature: 1.150000 Total energy: -582.981198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.164628 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.001 local terms energy: -141.035138 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -568.648962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561782 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.264 local terms energy: -164.110655 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -573.219251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827402 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.241 local terms energy: -151.491257 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -48.435 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -539.364910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.364910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.546716 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -150.235 Base-Backbone interact. energy: 0.480 local terms energy: -136.688219 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -463.393494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.393494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.992825 (E_RNA) where: Base-Base interactions energy: -341.010 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.129 local terms energy: -123.853275 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -610.609713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.609713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.683473 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.000 local terms energy: -160.634948 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -52.512 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: 268 Temperature: 0.950000 Total energy: -606.058473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.417208 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.001 local terms energy: -162.715290 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -591.700176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065506 (E_RNA) where: Base-Base interactions energy: -430.533 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.001 local terms energy: -161.531892 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.332 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: 268 Temperature: 1.050000 Total energy: -592.365100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609902 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.001 local terms energy: -156.494019 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.794 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -576.971079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.261205 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.001 local terms energy: -150.290936 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -577.545438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.737634 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.000 local terms energy: -152.748346 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.874 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -569.898167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101905 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.000 local terms energy: -144.922230 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -564.392960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946467 (E_RNA) where: Base-Base interactions energy: -425.179 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.020 local terms energy: -139.747015 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -497.842130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.842130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.275805 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.564 local terms energy: -131.792322 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 5.434 (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: 268 Temperature: 1.350000 Total energy: -523.557523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.146880 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -150.811 Base-Backbone interact. energy: 1.959 local terms energy: -131.824434 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -46.403 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: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -613.602438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.111773 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.000 local terms energy: -170.231755 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -607.478361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.478361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.668041 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -177.015 Base-Backbone interact. energy: -0.000 local terms energy: -164.549118 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -592.734210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.734210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170598 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.002 local terms energy: -161.892700 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.439221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010451 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.002 local terms energy: -159.582208 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -574.434773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853882 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.000 local terms energy: -148.321555 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -571.755487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.151280 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.007 local terms energy: -159.398132 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -570.013177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297989 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.005 local terms energy: -133.763625 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -48.001 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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -514.853652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.853652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.244841 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.413 local terms energy: -127.364304 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -40.654 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -562.610472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.125086 (E_RNA) where: Base-Base interactions energy: -414.820 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.010 local terms energy: -148.294374 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -545.069859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.801458 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.217 local terms energy: -132.960011 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.583837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.583837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.646643 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.002 local terms energy: -168.266448 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -49.759 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -608.130778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.130778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.282996 (E_RNA) where: Base-Base interactions energy: -449.095 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.000 local terms energy: -159.187153 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.763 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -593.280309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431899 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.613995 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -582.427614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925082 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.006 local terms energy: -156.390786 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -50.388 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -581.128386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272771 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.307 local terms energy: -153.689647 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -580.933249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162617 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.003 local terms energy: -150.621507 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -576.721350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.721350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094311 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.123 local terms energy: -158.380578 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -509.766710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.766710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.262246 (E_RNA) where: Base-Base interactions energy: -372.033 where: short stacking energy: -136.749 Base-Backbone interact. energy: 4.368 local terms energy: -143.596866 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -535.858546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.858546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.177106 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.539 local terms energy: -139.362026 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -551.594967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869360 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -162.735 Base-Backbone interact. energy: 0.063 local terms energy: -134.225566 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.022216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.022216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.112400 (E_RNA) where: Base-Base interactions energy: -445.484 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.001 local terms energy: -165.940219 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -598.225891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.379299 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.001 local terms energy: -167.962917 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -598.973792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.322432 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.083 local terms energy: -164.447709 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.108130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.108130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471256 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -168.649392 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -583.736447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237726 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.017 local terms energy: -157.835025 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -571.309679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.309679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838784 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.045 local terms energy: -152.628178 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -575.175729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.175729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489626 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.010 local terms energy: -155.655069 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -541.696987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.696987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944825 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.067 local terms energy: -140.500587 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -48.860 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: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -485.169806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.169806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.377252 (E_RNA) where: Base-Base interactions energy: -350.649 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.043 local terms energy: -138.684347 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -37.161 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -560.476548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.401355 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.011 local terms energy: -148.842033 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -599.912358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462525 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.199 local terms energy: -162.365324 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -606.567979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803817 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.041 local terms energy: -160.451792 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -600.494725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007147 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.003 local terms energy: -167.394354 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -588.447750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667477 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.001 local terms energy: -158.939430 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -581.036512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334667 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.043 local terms energy: -158.525965 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -581.458785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664786 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.002 local terms energy: -149.024523 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.130 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -578.830018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092449 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.018 local terms energy: -145.809372 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -50.089 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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -544.685284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.685284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.033171 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.620 local terms energy: -136.021657 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -552.894904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215301 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.022 local terms energy: -140.806918 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -484.892160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925719 (E_RNA) where: Base-Base interactions energy: -371.141 where: short stacking energy: -131.482 Base-Backbone interact. energy: 1.844 local terms energy: -119.628175 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -39.874 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: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -601.154813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372379 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.000 local terms energy: -160.622140 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -595.367401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.694657 (E_RNA) where: Base-Base interactions energy: -442.040 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.097 local terms energy: -153.557740 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -603.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105357 (E_RNA) where: Base-Base interactions energy: -442.846 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.000 local terms energy: -161.259272 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.325 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -598.846664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.846664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279621 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.001 local terms energy: -157.255246 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.145 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -578.524494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.895840 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.002 local terms energy: -149.654165 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.925 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: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -572.746747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942979 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.026 local terms energy: -149.121295 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -587.963531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.963531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257283 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.005 local terms energy: -158.459643 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -564.822283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961046 (E_RNA) where: Base-Base interactions energy: -420.304 where: short stacking energy: -161.892 Base-Backbone interact. energy: 0.167 local terms energy: -144.824009 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -46.501 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -545.566399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.566399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049819 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.044 local terms energy: -136.286490 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -520.487344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.487344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.898319 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.291 local terms energy: -133.933951 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -40.179 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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -614.614978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.614978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.879854 (E_RNA) where: Base-Base interactions energy: -449.339 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.122 local terms energy: -165.493695 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -610.984197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.984197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.631896 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.002 local terms energy: -173.818876 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -52.503 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -605.678543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766422 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.002 local terms energy: -163.301606 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -51.403 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -590.250061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297647 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.002 local terms energy: -152.807115 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.459756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509501 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -170.784 Base-Backbone interact. energy: 0.268 local terms energy: -142.812193 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -580.221691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782635 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -155.741 Base-Backbone interact. energy: 1.508 local terms energy: -161.911300 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -559.639747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020833 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.002 local terms energy: -145.592011 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -561.616436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.616436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910771 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.001 local terms energy: -153.278991 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.104 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -519.116363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.116363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.870039 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -147.442 Base-Backbone interact. energy: 1.166 local terms energy: -127.802485 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -543.749314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.749314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188951 (E_RNA) where: Base-Base interactions energy: -402.296 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.045 local terms energy: -141.847847 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -610.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.082959 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.002 local terms energy: -164.955078 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.262 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -592.962105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234552 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.002 local terms energy: -157.315633 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -592.146943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659527 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -169.542 Base-Backbone interact. energy: 0.441 local terms energy: -160.558476 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -586.536638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.536638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187879 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.294 local terms energy: -162.606068 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -593.445263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009815 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.001 local terms energy: -163.853602 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -580.683335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963412 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.001 local terms energy: -152.420943 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -571.568194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218945 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -169.272 Base-Backbone interact. energy: 0.007 local terms energy: -146.906247 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -567.878634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.878634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083804 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.000 local terms energy: -148.296335 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -504.489960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.489960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.261520 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -137.280 Base-Backbone interact. energy: 3.410 local terms energy: -131.276882 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -40.479 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -536.913738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.913738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.304991 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.029 local terms energy: -134.500931 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.153762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539474 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -175.606 Base-Backbone interact. energy: -0.162 local terms energy: -166.649694 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.975999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328116 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.001 local terms energy: -167.253759 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -588.809365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069178 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.038 local terms energy: -155.685328 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -590.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273006 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.041 local terms energy: -165.369596 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -592.904857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384974 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.004 local terms energy: -160.639516 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.005 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -568.492942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858798 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.040 local terms energy: -141.460076 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -51.452 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -574.578435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075149 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.001 local terms energy: -149.381260 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -557.788600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335895 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.003 local terms energy: -139.368506 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -49.072 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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -538.957907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.708082 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.412 local terms energy: -135.758883 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -45.477 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: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -480.581803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.581803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973849 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -129.398 Base-Backbone interact. energy: -0.469 local terms energy: -131.678042 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -604.750096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.750096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872039 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.002 local terms energy: -170.512347 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -603.975284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432888 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.002 local terms energy: -161.391885 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -588.602764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945069 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.010 local terms energy: -155.989847 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.342 (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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -587.453101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530910 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.003 local terms energy: -153.068810 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -593.969032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.969032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.286495 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.002 local terms energy: -162.124358 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -573.150590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.476199 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.128 local terms energy: -143.661819 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -566.720491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223624 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.006 local terms energy: -149.876340 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.590 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -560.781412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.781412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134052 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.001 local terms energy: -142.388970 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -525.117915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.416781 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -150.500 Base-Backbone interact. energy: 0.072 local terms energy: -127.332930 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -496.424409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.424409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.511889 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -139.397 Base-Backbone interact. energy: 0.173 local terms energy: -128.373914 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -610.338323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.338323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.432885 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.001 local terms energy: -162.213442 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -50.770 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: 278 Temperature: 0.950000 Total energy: -600.303782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.692343 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.002 local terms energy: -164.904480 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -588.763925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.763925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.188550 (E_RNA) where: Base-Base interactions energy: -443.281 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.002 local terms energy: -146.344815 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -590.041474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340120 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -158.875 Base-Backbone interact. energy: 0.127 local terms energy: -164.574423 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -580.674343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.674343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065483 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.043 local terms energy: -155.926831 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -561.586170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.586170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.321524 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.001 local terms energy: -150.192330 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -47.975 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -574.985779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475007 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.241 local terms energy: -144.881188 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -550.560941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689675 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.004 local terms energy: -139.130630 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -540.552300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.772547 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.008 local terms energy: -132.145805 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -477.701198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.701198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540344 (E_RNA) where: Base-Base interactions energy: -358.537 where: short stacking energy: -137.224 Base-Backbone interact. energy: -0.358 local terms energy: -121.645690 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -613.605895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.605895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934708 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -177.680 Base-Backbone interact. energy: -0.002 local terms energy: -167.298884 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -601.301080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.585466 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.008 local terms energy: -156.495662 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.339 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: 279 Temperature: 1.000000 Total energy: -600.319669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928696 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.015 local terms energy: -161.940037 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -589.100926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424149 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -173.608 Base-Backbone interact. energy: 0.466 local terms energy: -156.250607 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -588.398878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.682163 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.001 local terms energy: -155.260074 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -569.409746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834973 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.055 local terms energy: -153.510075 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -50.679 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -573.256612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.671955 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.004 local terms energy: -152.104074 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -50.385 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: 279 Temperature: 1.250000 Total energy: -549.243014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.731521 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.219 local terms energy: -139.879463 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.916 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -559.027044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.027044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417430 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.002 local terms energy: -134.647169 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -472.001936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.957269 (E_RNA) where: Base-Base interactions energy: -352.335 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.224 local terms energy: -121.861561 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -613.855217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.855217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.104368 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.157 local terms energy: -168.253967 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.275 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: 280 Temperature: 0.950000 Total energy: -606.271821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359688 (E_RNA) where: Base-Base interactions energy: -445.737 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.001 local terms energy: -160.621837 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -49.105 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -604.738000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.215730 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.250 local terms energy: -169.617517 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.905 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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -587.604483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105077 (E_RNA) where: Base-Base interactions energy: -430.222 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.043 local terms energy: -157.840130 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -581.330234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636765 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.000 local terms energy: -153.510077 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.751 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: 280 Temperature: 1.150000 Total energy: -577.024363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547866 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -163.443 Base-Backbone interact. energy: 1.858 local terms energy: -163.101194 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.822 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -556.949516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.340052 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.002 local terms energy: -151.036708 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -547.845222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.845222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032136 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.048 local terms energy: -138.317720 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -547.246493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100103 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -161.465 Base-Backbone interact. energy: -1.045 local terms energy: -141.315896 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -474.299542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.299542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.735213 (E_RNA) where: Base-Base interactions energy: -344.013 where: short stacking energy: -135.831 Base-Backbone interact. energy: 1.755 local terms energy: -133.477815 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -611.706529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.706529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.830601 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.128 local terms energy: -164.325783 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -594.226413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302625 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -163.827280 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -587.727938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887119 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.218 local terms energy: -163.505895 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -587.542924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728050 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.004 local terms energy: -156.407440 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -581.525877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731113 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.001 local terms energy: -157.078238 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -580.375711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863737 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.001 local terms energy: -157.247028 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.262 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -572.369776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.548144 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.011 local terms energy: -149.566321 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -574.624122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862408 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.000 local terms energy: -155.529323 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -551.810903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.810903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126283 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -152.292 Base-Backbone interact. energy: 2.481 local terms energy: -155.058602 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -481.396666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.396666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.715722 (E_RNA) where: Base-Base interactions energy: -368.161 where: short stacking energy: -139.299 Base-Backbone interact. energy: 1.174 local terms energy: -116.728941 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.025836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.025836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405148 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.001 local terms energy: -168.975695 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.813 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: 282 Temperature: 0.950000 Total energy: -596.771315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952646 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.021 local terms energy: -159.470962 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.000 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: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -593.979819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414605 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.000 local terms energy: -155.649419 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -596.686868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810323 (E_RNA) where: Base-Base interactions energy: -447.670 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.041 local terms energy: -149.099535 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -579.485357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.800502 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.003 local terms energy: -140.117915 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -574.559302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.559302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.680054 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.256 local terms energy: -154.208175 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -576.671821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841766 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.002 local terms energy: -161.298186 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -570.692589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102537 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.041 local terms energy: -154.438329 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.984 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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -554.047912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229958 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.032 local terms energy: -139.521394 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -484.818444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.818444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.175779 (E_RNA) where: Base-Base interactions energy: -365.250 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.536 local terms energy: -121.389423 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -597.760517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040647 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.003 local terms energy: -159.417701 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.824451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880964 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.044 local terms energy: -163.302348 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -51.457 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -595.939112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.294072 (E_RNA) where: Base-Base interactions energy: -446.886 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.002 local terms energy: -149.406084 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -585.622501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810862 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.001 local terms energy: -157.140887 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.888 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -579.386651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768087 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -144.882437 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.446890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741395 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.000 local terms energy: -157.477701 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.295 (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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -566.297109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836356 (E_RNA) where: Base-Base interactions energy: -420.124 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.016 local terms energy: -146.696214 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -550.455011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850476 (E_RNA) where: Base-Base interactions energy: -415.084 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.140 local terms energy: -135.627202 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -47.237 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -560.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861871 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.002 local terms energy: -141.726896 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -47.893 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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -491.213649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.213649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.675977 (E_RNA) where: Base-Base interactions energy: -357.035 where: short stacking energy: -133.158 Base-Backbone interact. energy: -0.629 local terms energy: -134.011115 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -613.006665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.166580 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.002 local terms energy: -171.147218 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -595.382206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405136 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.002 local terms energy: -160.119953 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -48.567 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -597.441123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586607 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.001 local terms energy: -165.588269 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -607.800722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.800722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.993952 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.001 local terms energy: -166.596039 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.519899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.519899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733527 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.010 local terms energy: -155.576205 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -576.653204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.653204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102928 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.001 local terms energy: -147.249637 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.280654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547388 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -163.496 Base-Backbone interact. energy: 0.222 local terms energy: -148.436339 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.352 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: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -569.429425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138894 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.009 local terms energy: -149.654447 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -545.762084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.762084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010928 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.004 local terms energy: -131.122474 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -478.237203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.237203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.196678 (E_RNA) where: Base-Base interactions energy: -371.053 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.601 local terms energy: -110.111236 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -605.280767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.656127 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.002 local terms energy: -167.520924 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -610.611398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.611398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678555 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.000 local terms energy: -169.706213 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -52.848 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -594.727768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835348 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.009 local terms energy: -159.424061 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -593.966283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.966283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.189861 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.005 local terms energy: -154.458246 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.262 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -588.207650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697269 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.003 local terms energy: -167.609334 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.417 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -571.242001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.929144 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.005 local terms energy: -147.130506 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -573.874463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111784 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.051 local terms energy: -149.682714 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -44.028 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -570.624117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111649 (E_RNA) where: Base-Base interactions energy: -408.945 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.003 local terms energy: -163.029848 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -552.757090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222877 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.001 local terms energy: -133.603172 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -488.960199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.003877 (E_RNA) where: Base-Base interactions energy: -358.088 where: short stacking energy: -136.278 Base-Backbone interact. energy: -1.062 local terms energy: -131.853559 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.044 (S_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: 286 Temperature: 0.900000 Total energy: -606.961145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.139481 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.001 local terms energy: -170.191296 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -612.016284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.016284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.379386 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -174.649152 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -588.958786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290043 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.000 local terms energy: -160.710073 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.732 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -583.280865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.280865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817371 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.013 local terms energy: -154.696947 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.953 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -585.344730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550921 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.003 local terms energy: -150.025631 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.121047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400735 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.002 local terms energy: -146.539934 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.017 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -571.626178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522821 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.046 local terms energy: -153.954270 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -559.877748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.192149 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.002 local terms energy: -142.023140 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -558.950477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155355 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.004 local terms energy: -132.156024 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -481.834903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.834903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.304530 (E_RNA) where: Base-Base interactions energy: -359.096 where: short stacking energy: -143.458 Base-Backbone interact. energy: 0.606 local terms energy: -126.814307 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -618.617063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.617063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.900586 (E_RNA) where: Base-Base interactions energy: -454.526 where: short stacking energy: -176.681 Base-Backbone interact. energy: -0.575 local terms energy: -163.799603 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.223 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -597.465568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.488392 (E_RNA) where: Base-Base interactions energy: -448.342 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.014 local terms energy: -149.132507 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -49.101 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -605.512528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738974 (E_RNA) where: Base-Base interactions energy: -447.260 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.575 local terms energy: -159.534977 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -584.274412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442697 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.002 local terms energy: -152.053889 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -588.525562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912283 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.003 local terms energy: -154.526414 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.960 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -582.429697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531427 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.000 local terms energy: -152.260109 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.830 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -583.428221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.428221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869098 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.004 local terms energy: -146.168045 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -560.636358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.636358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952823 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.002 local terms energy: -130.733542 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -564.097755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586897 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.011 local terms energy: -152.794929 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -480.536116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.536116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269491 (E_RNA) where: Base-Base interactions energy: -346.167 where: short stacking energy: -132.825 Base-Backbone interact. energy: -1.194 local terms energy: -136.908145 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -616.245620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.245620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.310913 (E_RNA) where: Base-Base interactions energy: -449.728 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.001 local terms energy: -166.581440 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -52.473 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: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -608.005095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.005095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.143708 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.003 local terms energy: -164.467832 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -51.026 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: 288 Temperature: 1.000000 Total energy: -591.777227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066602 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.006 local terms energy: -150.613126 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -594.597256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.892146 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -164.303787 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -589.343503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.343503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776615 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -167.304 Base-Backbone interact. energy: 0.150 local terms energy: -163.665251 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.413 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -589.718739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.718739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127466 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.000 local terms energy: -159.216388 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.164 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -575.261203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568568 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.077 local terms energy: -150.070607 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -577.622943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263845 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.292 local terms energy: -149.925712 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -566.685760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.252893 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.001 local terms energy: -148.860397 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -485.190458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.190458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.241639 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -131.508 Base-Backbone interact. energy: -0.297 local terms energy: -121.579120 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -615.088873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.088873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.172303 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.000 local terms energy: -173.298763 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -599.465932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604729 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.042 local terms energy: -162.157096 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -593.941291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357986 (E_RNA) where: Base-Base interactions energy: -429.479 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.005 local terms energy: -164.873733 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -596.636998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.636998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283662 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.001 local terms energy: -163.993137 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -52.721 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: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -586.943720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041411 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.000 local terms energy: -152.259006 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -574.377320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608852 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.007 local terms energy: -147.417111 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.173 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -572.568708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.568708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060839 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.246 local terms energy: -148.594763 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.991 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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -557.460491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.460491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168137 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.043 local terms energy: -136.443367 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -565.497033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.744788 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.702 local terms energy: -153.265140 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -484.969238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.969238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279269 (E_RNA) where: Base-Base interactions energy: -347.294 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.645 local terms energy: -138.339921 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -611.758273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.758273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.186053 (E_RNA) where: Base-Base interactions energy: -449.997 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.041 local terms energy: -162.148149 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.933540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987437 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.001 local terms energy: -161.521605 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -600.022876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.022876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146781 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.003 local terms energy: -159.439061 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -589.586884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721087 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.003 local terms energy: -157.466151 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.732 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -588.500466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594881 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.456 local terms energy: -156.534507 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -585.433455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546954 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -156.139331 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -561.367615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.367615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022922 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.011 local terms energy: -140.791319 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -569.396148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.633734 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -145.526902 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.003 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -558.992538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.992538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222392 (E_RNA) where: Base-Base interactions energy: -421.730 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.239 local terms energy: -137.253423 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -489.691750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.691750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.809825 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -134.764 Base-Backbone interact. energy: 1.672 local terms energy: -128.164142 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.810444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.810444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.855277 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.000 local terms energy: -168.706530 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -609.651753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.651753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873720 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.124 local terms energy: -164.317574 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -601.616481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.616481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768929 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.111542 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -602.023057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.023057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197164 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.655795 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -576.118655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.118655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816482 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.003 local terms energy: -142.864284 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.346747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515010 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.001 local terms energy: -149.514876 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -581.826183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063099 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.006 local terms energy: -159.195224 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -559.826959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037560 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.042 local terms energy: -136.057630 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -556.292510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747237 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.002 local terms energy: -144.846665 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -473.334937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.334937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.401851 (E_RNA) where: Base-Base interactions energy: -355.668 where: short stacking energy: -133.459 Base-Backbone interact. energy: 3.069 local terms energy: -122.802395 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -615.157269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.157269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.275284 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.000 local terms energy: -171.257171 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.785 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -611.989756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.989756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071439 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -174.453 Base-Backbone interact. energy: 1.222 local terms energy: -169.208976 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -53.355 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -595.494787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.494787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613790 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.001 local terms energy: -156.114141 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.483 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -583.482242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916901 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -157.328933 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -570.707875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256222 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.156 local terms energy: -144.730875 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -567.661677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443366 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -143.984760 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -576.150296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677010 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.001 local terms energy: -144.659101 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -559.962763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.962763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207546 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.000 local terms energy: -139.819104 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -547.615472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.686223 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.001 local terms energy: -140.850733 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -484.338371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.338371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.850347 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -127.718 Base-Backbone interact. energy: 2.970 local terms energy: -125.288183 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.780317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.780317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.826589 (E_RNA) where: Base-Base interactions energy: -443.852 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.015 local terms energy: -165.959294 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -605.073951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214887 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.000 local terms energy: -168.905516 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -590.719101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039875 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.004 local terms energy: -153.593862 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.885 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: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -585.361046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.361046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803400 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.141 local terms energy: -155.516670 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -576.750516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119351 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.576 local terms energy: -145.204020 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -576.869503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150929 (E_RNA) where: Base-Base interactions energy: -439.448 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.002 local terms energy: -137.945209 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -569.722594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.722594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645938 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -154.788119 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.701 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -557.196769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.694240 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.000 local terms energy: -140.775792 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -549.689585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.689585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.813781 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.006 local terms energy: -135.309641 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -473.298232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.298232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.446654 (E_RNA) where: Base-Base interactions energy: -352.706 where: short stacking energy: -135.864 Base-Backbone interact. energy: 0.426 local terms energy: -122.166910 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -609.273228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.273228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763337 (E_RNA) where: Base-Base interactions energy: -446.007 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.241 local terms energy: -163.514888 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.900 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: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -607.379856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.649925 (E_RNA) where: Base-Base interactions energy: -438.550 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.002 local terms energy: -169.098376 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -591.999914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034903 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.011 local terms energy: -154.999583 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -587.047192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572159 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.001 local terms energy: -151.521271 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -579.211059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.410560 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.317 local terms energy: -149.751637 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.580683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024097 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -161.877 Base-Backbone interact. energy: 2.808 local terms energy: -153.797931 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -565.262357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416707 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.001 local terms energy: -137.805148 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -50.028 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: 294 Temperature: 1.250000 Total energy: -570.277385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.277385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619822 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.123 local terms energy: -136.181168 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -546.112050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.262978 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.223 local terms energy: -142.806366 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -484.073867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.073867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.434747 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.044 local terms energy: -121.641742 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -610.119482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232188 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.165 local terms energy: -170.664084 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -597.626051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726571 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.010 local terms energy: -161.781013 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.361341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492913 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.063 local terms energy: -163.271798 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -589.173633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376297 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.001 local terms energy: -156.777376 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.314 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -579.145032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.628081 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.001 local terms energy: -156.280120 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -568.303078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202585 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.001 local terms energy: -140.686885 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -574.233891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.233891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573482 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.001 local terms energy: -152.948239 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -554.431124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.431124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960582 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.545 local terms energy: -141.300891 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -553.801353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.801353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118062 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.001 local terms energy: -145.036580 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.164 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: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -475.396216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805303 (E_RNA) where: Base-Base interactions energy: -355.487 where: short stacking energy: -134.428 Base-Backbone interact. energy: -0.218 local terms energy: -128.962248 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 8.409 (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: 296 Temperature: 0.900000 Total energy: -608.284696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.374105 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -176.061 Base-Backbone interact. energy: -0.001 local terms energy: -162.620856 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -601.921884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.047454 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.001 local terms energy: -165.814379 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.114 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -599.831783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896187 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.215 local terms energy: -159.232895 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -587.918069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.918069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.002252 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.004 local terms energy: -159.471450 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -571.889367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602470 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.008 local terms energy: -142.692330 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -47.334 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -570.075068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535206 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.002 local terms energy: -146.078462 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -573.782341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133363 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.873 local terms energy: -154.016634 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -559.423533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.423533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.824853 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.239 local terms energy: -144.627168 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -557.097096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.097096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364759 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.125 local terms energy: -136.848140 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -466.150390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.393516 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -133.829 Base-Backbone interact. energy: 0.185 local terms energy: -116.272503 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -607.268162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.268162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449139 (E_RNA) where: Base-Base interactions energy: -445.319 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.630 local terms energy: -161.499811 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -49.381 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -599.696344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463505 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.001 local terms energy: -158.499814 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.537 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: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -591.888727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.888727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.204198 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.590 local terms energy: -152.917006 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -50.332 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -590.292603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569797 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.197 local terms energy: -160.668987 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.277 (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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -567.112624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.447018 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.099 local terms energy: -134.812146 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -568.612371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952350 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -163.488 Base-Backbone interact. energy: 0.009 local terms energy: -148.226168 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -571.824825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213602 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.001 local terms energy: -148.934530 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -557.974879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445762 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.004 local terms energy: -138.456274 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -560.804218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.878729 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.002 local terms energy: -137.319597 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -46.790 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -479.490101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.490101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.633099 (E_RNA) where: Base-Base interactions energy: -365.033 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.642 local terms energy: -114.958132 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -600.971801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.076970 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.007 local terms energy: -158.185167 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.888 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -611.119022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.119022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.408269 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.123 local terms energy: -169.722565 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -591.477898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.477898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925321 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.002 local terms energy: -158.295020 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -586.731786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867476 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.006 local terms energy: -150.351129 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.365 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: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -589.249808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070483 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.086 local terms energy: -163.927769 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -51.554 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -570.698450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.018017 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.003 local terms energy: -151.579386 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -583.366279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589731 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.000 local terms energy: -160.140557 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -560.466860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006997 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.002 local terms energy: -133.034131 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -49.898 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: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -480.214627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.214627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493693 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -129.366 Base-Backbone interact. energy: 0.544 local terms energy: -137.124482 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. 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: -557.876008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154196 (E_RNA) where: Base-Base interactions energy: -403.408 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.002 local terms energy: -155.744100 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -611.710582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.710582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.848426 (E_RNA) where: Base-Base interactions energy: -450.685 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.000 local terms energy: -161.163206 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -607.823012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.823012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.001066 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.935286 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.888 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -604.363126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599665 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.004 local terms energy: -166.939063 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.904529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368066 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.003 local terms energy: -155.021804 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.318647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.573814 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.187 local terms energy: -148.595442 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -570.283762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.283762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359822 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.006 local terms energy: -148.984637 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -50.806 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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -579.515207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734782 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.002 local terms energy: -155.352828 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.030 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -558.341389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805309 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.002 local terms energy: -140.416780 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -504.473721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.473721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166173 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -135.139 Base-Backbone interact. energy: 0.869 local terms energy: -129.931970 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -567.124840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.659063 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.000 local terms energy: -154.562954 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.019 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -611.544218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.544218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.829184 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.123 local terms energy: -166.279915 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -604.946256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137355 (E_RNA) where: Base-Base interactions energy: -444.518 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.000 local terms energy: -160.618943 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -596.396171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791517 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.003 local terms energy: -154.712002 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -590.923931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184927 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.001 local terms energy: -163.620702 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -590.982834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.982834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232197 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.013 local terms energy: -153.437703 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.694 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -563.688795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.965875 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.287 local terms energy: -150.830996 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.449242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678479 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.003 local terms energy: -143.939415 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.548 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -570.165470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.319871 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.042 local terms energy: -142.784048 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.756 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: 300 Temperature: 1.300000 Total energy: -554.840231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.840231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.940519 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.001 local terms energy: -137.544457 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -511.269145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.269145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.892187 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.457 local terms energy: -137.089332 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -37.705 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -625.749703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.749703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.018060 (E_RNA) where: Base-Base interactions energy: -451.657 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.001 local terms energy: -174.360196 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -52.693 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -606.961070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196816 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.000 local terms energy: -168.656536 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -589.602827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961903 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.145 local terms energy: -162.476984 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.826 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -587.449445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.449445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800411 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.001 local terms energy: -150.133395 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -577.609251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.609251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094919 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.555374 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.089 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -570.700232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.286259 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.274 local terms energy: -153.124980 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -567.059300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.254070 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.130 local terms energy: -154.002526 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.427 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -560.593910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.005477 (E_RNA) where: Base-Base interactions energy: -412.917 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.577 local terms energy: -147.511782 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -565.719176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081710 (E_RNA) where: Base-Base interactions energy: -417.740 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.043 local terms energy: -148.299622 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.006 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -500.082353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.082353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.268290 (E_RNA) where: Base-Base interactions energy: -374.803 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.053 local terms energy: -126.412567 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -616.715518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.715518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.822440 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -172.507 Base-Backbone interact. energy: 0.566 local terms energy: -169.990368 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -597.102717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.568269 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.002 local terms energy: -172.046337 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -600.733751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849323 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.001 local terms energy: -159.085393 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.652897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143940 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.037 local terms energy: -160.343734 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.444868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733715 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.086 local terms energy: -154.413465 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.621 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -574.938105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.300217 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.050 local terms energy: -149.077914 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.032 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: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -569.751486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339091 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -170.168 Base-Backbone interact. energy: 0.057 local terms energy: -142.402592 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -563.064807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501221 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.003 local terms energy: -150.441040 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -560.326586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673489 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.053 local terms energy: -140.550352 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -499.727769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.727769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.096793 (E_RNA) where: Base-Base interactions energy: -378.429 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.070 local terms energy: -121.597733 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -37.676 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -606.406054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.709069 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.330 local terms energy: -167.234164 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -599.719154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.099147 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.122 local terms energy: -157.006110 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -51.091 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -594.832888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856784 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.000 local terms energy: -156.856873 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.081 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: 303 Temperature: 1.050000 Total energy: -591.796864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885579 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.012 local terms energy: -163.591308 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -580.013797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588799 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.000 local terms energy: -150.229866 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -583.014171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.014171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163902 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.000 local terms energy: -154.668315 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -564.097965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.529127 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.287 local terms energy: -141.425153 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -567.396759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850086 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.003 local terms energy: -146.043383 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -560.434092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.434092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795549 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.011 local terms energy: -145.149513 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -485.668082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.668082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.546313 (E_RNA) where: Base-Base interactions energy: -367.849 where: short stacking energy: -128.169 Base-Backbone interact. energy: 1.941 local terms energy: -121.638312 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 1.878 (S_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: 304 Temperature: 0.900000 Total energy: -607.734123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.734123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984148 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.042 local terms energy: -164.942332 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -606.640902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.640902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.775625 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -175.889 Base-Backbone interact. energy: -0.041 local terms energy: -157.646191 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.153 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -594.791526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.791526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167117 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.002 local terms energy: -154.958515 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -585.076176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166296 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.042 local terms energy: -148.283109 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -588.962043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311698 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.004 local terms energy: -151.400877 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -582.006322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.006322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221383 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.303 local terms energy: -158.770420 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.898 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: 304 Temperature: 1.200000 Total energy: -562.271824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638828 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.002 local terms energy: -143.123467 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -46.603 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -554.823502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.823502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140686 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -154.707 Base-Backbone interact. energy: 0.419 local terms energy: -143.149310 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -50.083 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -551.166509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.166509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662839 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.002 local terms energy: -140.004913 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -473.232322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.232322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.544163 (E_RNA) where: Base-Base interactions energy: -339.848 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.024 local terms energy: -139.773203 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -593.909914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.909914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016701 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.002 local terms energy: -157.554912 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.436034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.436034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702534 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.001 local terms energy: -160.639786 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -598.415661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020660 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -162.220134 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.281 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -598.036745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.167405 (E_RNA) where: Base-Base interactions energy: -443.809 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.042 local terms energy: -154.506767 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -584.810953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316758 (E_RNA) where: Base-Base interactions energy: -428.838 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.000 local terms energy: -156.478832 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -575.942469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456589 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.125 local terms energy: -155.226687 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -569.627100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.090326 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -140.144879 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.939 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -556.970444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348207 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.241 local terms energy: -149.127874 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -551.075712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.075712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195671 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.004 local terms energy: -125.423536 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -44.824 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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -474.353814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.865256 (E_RNA) where: Base-Base interactions energy: -350.964 where: short stacking energy: -130.241 Base-Backbone interact. energy: -0.621 local terms energy: -124.280061 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -595.964237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254047 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.001 local terms energy: -164.744998 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -595.267226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543475 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.005 local terms energy: -156.147631 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -598.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104621 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.001 local terms energy: -159.580754 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -591.700858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863950 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.000 local terms energy: -160.411591 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.539 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -585.640135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708358 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.000 local terms energy: -156.175109 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.859 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -559.645401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890405 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.042 local terms energy: -138.495075 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -566.119135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662920 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.005 local terms energy: -146.640461 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -551.770237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.770237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.112313 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.006 local terms energy: -130.069760 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -544.531620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.531620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.336405 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.008 local terms energy: -139.439854 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -47.209 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -478.814157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.814157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.791721 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.553 local terms energy: -132.668161 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -602.715290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982632 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.014 local terms energy: -164.377185 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.443601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677624 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.002 local terms energy: -161.280214 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -587.749877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.749877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179574 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.004 local terms energy: -154.480325 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.931 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -590.325615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.588780 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.001 local terms energy: -152.554083 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.240305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376560 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.003 local terms energy: -145.723869 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -563.092328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.092328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246727 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.291 local terms energy: -140.828270 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -563.428183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018008 (E_RNA) where: Base-Base interactions energy: -415.717 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.428 local terms energy: -147.872228 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -545.123201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.123201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.935447 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.469 local terms energy: -142.662726 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -541.720239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.211109 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.012 local terms energy: -141.129822 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -480.378583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.378583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.506335 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.216 local terms energy: -129.927314 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.836905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.836905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058023 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.005 local terms energy: -158.833480 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.013 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -590.269837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361381 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.004 local terms energy: -158.701628 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -600.531002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.813009 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.001 local terms energy: -159.841994 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -579.153681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.153681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.495134 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -160.428 Base-Backbone interact. energy: 0.085 local terms energy: -156.983129 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -590.263322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697497 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.001 local terms energy: -154.492379 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -568.264267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528937 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.280 local terms energy: -144.229249 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -557.915955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342540 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.003 local terms energy: -133.691501 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -559.634948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.374544 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.251 local terms energy: -142.604525 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.531 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -560.102490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.383876 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.000 local terms energy: -134.932776 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.109 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -492.139070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.139070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.932838 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -133.402 Base-Backbone interact. energy: 2.133 local terms energy: -126.615513 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -603.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889234 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.164 local terms energy: -162.657846 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -599.610659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999824 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.004 local terms energy: -165.138729 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -602.104125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.104125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.327420 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.004 local terms energy: -164.056683 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.780 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -590.189710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352107 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.032692 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -575.544184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.544184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237491 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.001 local terms energy: -151.021031 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -570.226484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622939 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.123 local terms energy: -143.546286 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -569.642070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.642070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.833989 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.043 local terms energy: -149.394798 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -47.842 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.092304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.092304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785052 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.019 local terms energy: -147.006749 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -544.705037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.863835 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.016 local terms energy: -142.874670 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -474.761012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.761012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.117667 (E_RNA) where: Base-Base interactions energy: -361.686 where: short stacking energy: -132.408 Base-Backbone interact. energy: 1.554 local terms energy: -118.985660 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -35.266 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -601.772834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.772834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.974224 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.000 local terms energy: -171.264648 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -608.896668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.044458 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.004 local terms energy: -166.205073 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -597.871160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016819 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.001 local terms energy: -153.541499 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -593.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.673196 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.000 local terms energy: -163.650540 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -587.821168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037759 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.041 local terms energy: -164.210962 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -578.226272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.401408 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.003 local terms energy: -157.534672 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -560.935416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.935416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255346 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.006 local terms energy: -143.812095 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -46.700 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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -572.912954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.065363 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.002 local terms energy: -149.752779 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.480 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -548.890957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.890957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430502 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.015 local terms energy: -143.166753 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -49.557 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: 310 Temperature: 1.350000 Total energy: -483.923820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.923820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.504918 (E_RNA) where: Base-Base interactions energy: -360.711 where: short stacking energy: -137.778 Base-Backbone interact. energy: -0.131 local terms energy: -125.852353 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.382974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.382974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467724 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.020 local terms energy: -158.954768 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -607.828168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956504 (E_RNA) where: Base-Base interactions energy: -447.527 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.125 local terms energy: -160.304539 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -599.044468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472512 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.170 local terms energy: -165.493440 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -586.817996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300067 (E_RNA) where: Base-Base interactions energy: -433.698 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.001 local terms energy: -153.600985 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.624578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844781 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.001 local terms energy: -147.716372 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.294 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.395291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835735 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -166.054098 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -543.074464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.474790 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.025 local terms energy: -126.856289 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -571.817283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011679 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.002 local terms energy: -146.455192 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.561 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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -547.210710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.210710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.495845 (E_RNA) where: Base-Base interactions energy: -409.450 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.069 local terms energy: -137.976452 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -463.755523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.755523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.790863 (E_RNA) where: Base-Base interactions energy: -352.780 where: short stacking energy: -126.227 Base-Backbone interact. energy: 2.352 local terms energy: -116.423053 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -602.256427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.256427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.354306 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.001 local terms energy: -160.787564 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.961 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: 312 Temperature: 0.950000 Total energy: -601.133075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.133075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389432 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.006 local terms energy: -154.836815 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -606.325343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.325343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521015 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.001 local terms energy: -165.400424 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -594.355402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.513992 (E_RNA) where: Base-Base interactions energy: -437.215 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.002 local terms energy: -157.296640 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.634 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: 312 Temperature: 1.100000 Total energy: -577.662095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039732 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -166.339 Base-Backbone interact. energy: 2.317 local terms energy: -147.952499 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -579.277909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632406 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.003 local terms energy: -153.497482 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -570.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468229 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -149.913854 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.060 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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -557.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.081658 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.005 local terms energy: -144.883798 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -556.815624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.244627 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.240 local terms energy: -149.655687 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.424 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -462.298961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.298961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.303268 (E_RNA) where: Base-Base interactions energy: -339.330 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.222 local terms energy: -125.750995 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -606.326705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.326705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.375211 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.000 local terms energy: -162.410483 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -601.306524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421123 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.001 local terms energy: -159.186737 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.943690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026772 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.002 local terms energy: -161.546292 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.968 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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -595.204553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795416 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -173.050 Base-Backbone interact. energy: -0.587 local terms energy: -156.602299 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -51.172 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -577.237023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544611 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.004 local terms energy: -143.943019 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -559.287582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.287582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913831 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.007 local terms energy: -146.389478 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -570.244855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813927 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.002 local terms energy: -146.235843 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -49.393 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: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -562.966914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232749 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.030 local terms energy: -136.464444 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -541.559189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.058517 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.015 local terms energy: -142.935495 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -446.045805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.045805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.808652 (E_RNA) where: Base-Base interactions energy: -331.439 where: short stacking energy: -128.616 Base-Backbone interact. energy: 3.262 local terms energy: -127.565061 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -606.932819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.164028 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.001 local terms energy: -165.702588 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -597.733879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040127 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.000 local terms energy: -152.806276 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -591.770846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116369 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.022 local terms energy: -163.158958 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -594.494722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.494722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682667 (E_RNA) where: Base-Base interactions energy: -443.155 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.005 local terms energy: -152.570184 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -581.925572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.925572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079654 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.002 local terms energy: -149.742304 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.154 (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: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -563.536714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.536714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038721 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.005 local terms energy: -152.305334 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.193 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -560.005404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.379114 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.126 local terms energy: -153.238788 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -557.435657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740221 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.241 local terms energy: -146.011716 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -48.968 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: 314 Temperature: 1.300000 Total energy: -548.537677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703142 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.033 local terms energy: -141.237789 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -461.413176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.413176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.882469 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -135.145 Base-Backbone interact. energy: -0.027 local terms energy: -128.922658 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.259706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.259706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.402589 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.557211 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.086 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.723436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946101 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.001 local terms energy: -157.233261 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.251 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: 315 Temperature: 1.000000 Total energy: -588.243134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604785 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.002 local terms energy: -159.961572 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.029 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -590.017281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533737 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.003 local terms energy: -157.540299 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.488716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.488716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591851 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.041 local terms energy: -153.483951 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -582.575939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755691 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.001 local terms energy: -148.056448 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -558.758542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.758542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.804071 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.000 local terms energy: -142.816833 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -566.840240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.840240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194455 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.003 local terms energy: -144.229306 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -528.403548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.403548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.115512 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.418 local terms energy: -128.877006 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -467.856985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.856985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.997060 (E_RNA) where: Base-Base interactions energy: -348.046 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.131 local terms energy: -125.820498 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 6.140 (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: 316 Temperature: 0.900000 Total energy: -617.583019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.583019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742802 (E_RNA) where: Base-Base interactions energy: -449.574 where: short stacking energy: -176.906 Base-Backbone interact. energy: -0.001 local terms energy: -168.168392 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -601.399155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.399155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479027 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.280 local terms energy: -163.490526 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -52.161 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -591.912965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.912965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138098 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.004 local terms energy: -156.326347 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.120 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: 316 Temperature: 1.050000 Total energy: -588.540064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806232 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.042 local terms energy: -152.036077 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.278 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -589.137859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410442 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.001 local terms energy: -158.030188 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -588.704019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945642 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.280 local terms energy: -155.731745 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -565.473585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.038280 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.015 local terms energy: -150.055200 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -44.872 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -571.191675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432944 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.004 local terms energy: -156.608359 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.286 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -538.420745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703270 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.311 local terms energy: -129.422259 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -561.948563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406315 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.003 local terms energy: -142.039412 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -617.918702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.918702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.257631 (E_RNA) where: Base-Base interactions energy: -447.761 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.000 local terms energy: -170.496220 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -602.562455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846121 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.002 local terms energy: -166.225095 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -591.333090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530240 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.240 local terms energy: -153.625783 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -588.443791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.443791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528985 (E_RNA) where: Base-Base interactions energy: -435.636 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.010 local terms energy: -153.468488 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -583.517609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.621300 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.016 local terms energy: -150.994586 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -51.698 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -562.204439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.204439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452638 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.003 local terms energy: -147.550061 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -558.844200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.844200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728470 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.012 local terms energy: -146.828098 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -553.127194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.127194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670354 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.138 local terms energy: -134.881906 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -566.066105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166023 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.008 local terms energy: -142.677147 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 1.100 (S_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: 317 Temperature: 1.350000 Total energy: -554.947231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146300 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.020 local terms energy: -139.400427 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.931428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.990012 (E_RNA) where: Base-Base interactions energy: -452.552 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.001 local terms energy: -155.572579 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -609.611076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.677920 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.000 local terms energy: -168.188011 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -52.659 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -603.677155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190093 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.007 local terms energy: -163.359746 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -582.369160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.369160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548927 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.005 local terms energy: -154.464450 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -594.620525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972806 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.003 local terms energy: -163.112983 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -576.247352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.247352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290698 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.003 local terms energy: -143.410125 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -557.685293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038679 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.003 local terms energy: -136.135749 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.019 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: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -559.698097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.015518 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.002 local terms energy: -143.021830 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -48.408 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -558.421582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.421582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713536 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.122 local terms energy: -149.112694 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -550.590152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.950507 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.008 local terms energy: -130.705861 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -606.450523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.450523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628469 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.002 local terms energy: -159.611750 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -612.920725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.920725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.152819 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.378 local terms energy: -173.338537 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -590.980950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123059 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.005 local terms energy: -155.691520 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -595.936983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.045789 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.768552 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -582.512166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751990 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.005 local terms energy: -157.018063 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -561.445072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.318162 (E_RNA) where: Base-Base interactions energy: -413.619 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.002 local terms energy: -148.697191 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.873 (S_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: 319 Temperature: 1.200000 Total energy: -571.506233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.506233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720635 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.160 local terms energy: -156.052866 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -570.600427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836046 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -159.636 Base-Backbone interact. energy: 0.376 local terms energy: -150.404895 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -553.402351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.838033 (E_RNA) where: Base-Base interactions energy: -411.892 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.003 local terms energy: -141.943607 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.031 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -543.568004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171596 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -148.768 Base-Backbone interact. energy: 0.267 local terms energy: -147.778991 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -607.611081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.611081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.871733 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.001 local terms energy: -167.804616 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -605.923810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202677 (E_RNA) where: Base-Base interactions energy: -442.316 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.011 local terms energy: -164.144534 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.406230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.406230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759500 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.001 local terms energy: -153.228064 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -586.894403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093876 (E_RNA) where: Base-Base interactions energy: -430.648 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.001 local terms energy: -156.444751 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.912 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -596.295838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532415 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.002 local terms energy: -170.106970 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -562.281902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800905 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.032 local terms energy: -140.428302 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -558.569933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986580 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.013 local terms energy: -142.087751 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -563.564425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652737 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.001 local terms energy: -142.849652 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -554.725133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.725133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.412939 (E_RNA) where: Base-Base interactions energy: -407.824 where: short stacking energy: -155.467 Base-Backbone interact. energy: 0.015 local terms energy: -147.604228 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -546.687016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264410 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -157.011 Base-Backbone interact. energy: 0.956 local terms energy: -139.864783 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -49.082 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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -610.500472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.500472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598684 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -175.595 Base-Backbone interact. energy: -0.047 local terms energy: -158.497150 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -52.565 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -604.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230562 (E_RNA) where: Base-Base interactions energy: -441.156 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.001 local terms energy: -163.073546 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -589.714964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447080 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.002 local terms energy: -161.490014 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -592.441836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.819405 (E_RNA) where: Base-Base interactions energy: -439.157 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.587 local terms energy: -153.075098 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.136 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -583.512682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831704 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.219 local terms energy: -160.548936 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -567.723527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.998826 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.017 local terms energy: -141.657666 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -571.723247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252481 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.001 local terms energy: -151.795367 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -553.278760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.278760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.441713 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.004 local terms energy: -146.369474 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -538.956514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.956514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450567 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.007 local terms energy: -150.754355 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -541.807618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.807618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.330358 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -153.301 Base-Backbone interact. energy: 2.817 local terms energy: -140.129074 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -46.137 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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -615.770866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.770866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.370903 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.001 local terms energy: -172.016885 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -601.679638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795903 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.010 local terms energy: -166.296701 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -51.257 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -599.399875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555944 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.029 local terms energy: -157.431753 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -590.615383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.615383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626325 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.001 local terms energy: -153.810145 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -579.876767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.876767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092948 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.003 local terms energy: -144.603331 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.263 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -551.364207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.364207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640982 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.003 local terms energy: -135.388444 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -569.482750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.482750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848454 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.007 local terms energy: -144.260053 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -553.650600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840713 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.002 local terms energy: -138.505104 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -49.028 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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -559.494822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790445 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.061 local terms energy: -144.025502 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -534.611932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.611932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.169104 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.012 local terms energy: -125.911740 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.251285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512671 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.164 local terms energy: -165.586864 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.635181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769182 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -175.334 Base-Backbone interact. energy: -0.007 local terms energy: -162.151988 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -595.509609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750425 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.000 local terms energy: -157.868993 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.637 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -576.513897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617294 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.267 local terms energy: -153.173229 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -578.986116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334855 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.001 local terms energy: -149.967112 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -575.669092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975296 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.003 local terms energy: -150.256029 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -538.289634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.289634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.771763 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.022 local terms energy: -142.514854 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.178 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -550.939667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.410199 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -157.066 Base-Backbone interact. energy: 0.887 local terms energy: -141.746751 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -545.261478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099570 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.001 local terms energy: -153.472888 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -543.426411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.020292 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.043 local terms energy: -131.047001 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -610.752820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.752820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.084266 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.000 local terms energy: -167.560942 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.391 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: 324 Temperature: 0.950000 Total energy: -608.310422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.310422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.404125 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.003 local terms energy: -166.217754 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.224 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: 324 Temperature: 1.000000 Total energy: -593.557298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.557298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.646720 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.239 local terms energy: -157.919213 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -567.219280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.597131 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.006 local terms energy: -137.539446 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -46.970 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -583.516484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.516484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712049 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.003 local terms energy: -154.051559 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -569.639297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017375 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.216 local terms energy: -148.547184 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -562.483794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672761 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.253 local terms energy: -140.511785 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -519.687777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.687777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.273808 (E_RNA) where: Base-Base interactions energy: -392.280 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.002 local terms energy: -127.991870 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -546.990996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.718967 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.002 local terms energy: -141.207186 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -533.516509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.516509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.638375 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.230 local terms energy: -149.516509 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -610.334162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.621310 (E_RNA) where: Base-Base interactions energy: -448.242 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.296 local terms energy: -162.083887 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.502 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: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -607.694276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.153605 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -174.196 Base-Backbone interact. energy: -0.011 local terms energy: -168.164596 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -603.308834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.308834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.444612 (E_RNA) where: Base-Base interactions energy: -443.966 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.000 local terms energy: -159.582315 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -589.877413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.084461 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.001 local terms energy: -156.195306 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -572.451756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563665 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.002 local terms energy: -146.520885 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -564.166696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.166696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.532173 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.010 local terms energy: -145.827241 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -566.756741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862955 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -162.745 Base-Backbone interact. energy: 0.209 local terms energy: -137.490164 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.390 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -551.602037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.602037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565688 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.078 local terms energy: -140.008681 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -540.398725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.398725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918358 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.004 local terms energy: -140.297214 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -535.512465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.512465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.831711 (E_RNA) where: Base-Base interactions energy: -390.579 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.025 local terms energy: -145.228072 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -44.084 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.688444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.738333 (E_RNA) where: Base-Base interactions energy: -445.200 where: short stacking energy: -171.665 Base-Backbone interact. energy: -0.006 local terms energy: -161.532441 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -51.672 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -608.187160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.187160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332410 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.285 local terms energy: -163.227286 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -51.850 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: 326 Temperature: 1.000000 Total energy: -599.181323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.181323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799239 (E_RNA) where: Base-Base interactions energy: -433.347 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.125 local terms energy: -166.327537 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.362 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: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -590.230715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.230715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375419 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.002 local terms energy: -164.768005 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -582.178038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.178038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334185 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -148.672963 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.156 (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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -578.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972260 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.003 local terms energy: -155.637977 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -564.159238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.207070 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.012 local terms energy: -147.311755 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -51.070 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -563.607499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.607499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995391 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.001 local terms energy: -143.657870 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -550.919215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.054021 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -155.772 Base-Backbone interact. energy: 3.041 local terms energy: -139.248714 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -538.799998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.059234 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.014 local terms energy: -133.745494 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -614.188089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.188089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.410179 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.002 local terms energy: -167.910227 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.143 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -606.537702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.756873 (E_RNA) where: Base-Base interactions energy: -440.953 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.011 local terms energy: -165.792880 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -597.457272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698075 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.015 local terms energy: -155.793846 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.181 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -593.559988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873596 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.000 local terms energy: -158.592388 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -571.104341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505890 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.281 local terms energy: -152.585150 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -577.659029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.248882 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.242 local terms energy: -149.177530 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -51.093 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -561.636902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817495 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.023 local terms energy: -141.770078 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -49.592 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -565.517690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987090 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -158.635 Base-Backbone interact. energy: 1.129 local terms energy: -151.464094 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -565.118700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225342 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.124 local terms energy: -142.411212 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -539.675648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.675648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.320063 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.002 local terms energy: -129.166005 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -49.671 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -612.870992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.870992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183520 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.000 local terms energy: -168.650835 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -605.219412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605641 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -178.698 Base-Backbone interact. energy: -0.020 local terms energy: -158.193740 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -597.748319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.994111 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.172 local terms energy: -160.217301 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -583.133005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406709 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.006 local terms energy: -147.983423 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -594.379485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590975 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.157 local terms energy: -156.768345 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -51.766 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -571.975415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201001 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.005 local terms energy: -146.960923 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -568.860121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413091 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.007 local terms energy: -143.113433 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -553.906512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.311576 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.004 local terms energy: -145.853407 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -548.574887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782794 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.002 local terms energy: -139.939781 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -546.605662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168910 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.059 local terms energy: -132.778750 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -48.677 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: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -620.287715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.287715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.352834 (E_RNA) where: Base-Base interactions energy: -446.662 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.000 local terms energy: -173.690320 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -52.646 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.004173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251800 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.001 local terms energy: -173.191541 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -52.841 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.829896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024960 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.006 local terms energy: -158.185550 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.641 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: 329 Temperature: 1.050000 Total energy: -594.367872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624389 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.003 local terms energy: -161.250212 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -590.581502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.581502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868078 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.002 local terms energy: -162.153087 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -573.887698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.887698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.147694 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.001 local terms energy: -155.873818 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.681 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: 329 Temperature: 1.200000 Total energy: -558.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498196 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.001 local terms energy: -139.862415 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -564.774828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182968 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.001 local terms energy: -144.376070 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -553.825844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.347885 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.359 local terms energy: -140.080163 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -49.356 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: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -545.824670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454611 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.167 local terms energy: -142.208268 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -48.396 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.087651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246103 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.005 local terms energy: -164.125250 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -51.054 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -597.392555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.706511 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.392016 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -605.080248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267542 (E_RNA) where: Base-Base interactions energy: -447.519 where: short stacking energy: -175.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.747502 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -588.722263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102153 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.415 local terms energy: -161.855959 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -584.028935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.028935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497794 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.005 local terms energy: -154.841820 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.481 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -574.828881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117657 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.013 local terms energy: -149.724350 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -577.966809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223580 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.011 local terms energy: -144.706114 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -551.337919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.484179 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.001 local terms energy: -140.016223 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -553.298335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.298335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964264 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.002 local terms energy: -142.409088 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -539.177957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.511181 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.028 local terms energy: -131.783637 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -603.481201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.481201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.542927 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.000 local terms energy: -159.674897 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -608.367907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.483955 (E_RNA) where: Base-Base interactions energy: -446.044 where: short stacking energy: -176.221 Base-Backbone interact. energy: -0.123 local terms energy: -162.317420 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -52.129 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -595.636749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.778950 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.002 local terms energy: -156.910297 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -598.053718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292024 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.005 local terms energy: -162.510231 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -52.183 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -571.057941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457507 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -151.280375 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -574.962331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123335 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -146.493821 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -565.818135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.818135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.192478 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.034 local terms energy: -150.091038 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -549.176830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027060 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.006 local terms energy: -136.393259 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -548.012422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.012422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.379118 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.043 local terms energy: -137.682338 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -548.655100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.655100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.927502 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.049 local terms energy: -142.363242 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.594 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -603.684537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.684537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.169400 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.003 local terms energy: -160.925600 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.510 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -607.001766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.246317 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.172 local terms energy: -168.837538 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -52.092 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -585.625214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747782 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.002 local terms energy: -150.837469 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.254229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396570 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.001 local terms energy: -159.278943 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -581.356109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.356109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886238 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.002 local terms energy: -153.884655 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -578.287208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332120 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.489 local terms energy: -156.685664 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.116 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: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -569.899183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075160 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.003 local terms energy: -146.012695 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -549.720269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188223 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.043 local terms energy: -136.030910 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.974 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -554.289920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.289920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766724 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.001 local terms energy: -130.854944 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -47.841 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -551.356186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990539 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.001 local terms energy: -142.135373 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.807320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.807320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.291393 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.002 local terms energy: -161.820910 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -610.017328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.200162 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.001 local terms energy: -168.581060 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -591.014131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154982 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.004 local terms energy: -162.635292 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.047 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: 333 Temperature: 1.050000 Total energy: -597.289123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.626167 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.000 local terms energy: -165.337481 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -585.528387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.528387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.902346 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.002 local terms energy: -159.076553 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -50.065 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -587.378040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895998 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.001 local terms energy: -145.254136 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -571.535463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776387 (E_RNA) where: Base-Base interactions energy: -417.926 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.133 local terms energy: -153.717449 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -568.077768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.077768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374511 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.001 local terms energy: -147.644465 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -566.552092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325754 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.258 local terms energy: -140.742721 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -51.038 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: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -540.574293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.574293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070175 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.102 local terms energy: -125.277464 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -609.205767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.205767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.460556 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.002 local terms energy: -168.205760 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.275 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -595.354248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.560130 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.328 local terms energy: -160.306721 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -593.079362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243167 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.123 local terms energy: -156.741677 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -51.481 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.047712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.047712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161254 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.002 local terms energy: -156.595773 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.626752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738396 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.123 local terms energy: -153.254120 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -586.223325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525148 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -164.696 Base-Backbone interact. energy: 0.610 local terms energy: -162.327284 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.686 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -558.785272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998834 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.041 local terms energy: -146.943128 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -49.942 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -568.280227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.280227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740497 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.156 local terms energy: -153.413844 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -562.382986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490614 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.125 local terms energy: -138.559404 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -556.870887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101117 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.158 local terms energy: -134.916875 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -616.485126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.485126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.636057 (E_RNA) where: Base-Base interactions energy: -447.631 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -169.004526 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -607.641672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.641672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834813 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.001 local terms energy: -165.198034 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -604.671880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.671880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740885 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.001 local terms energy: -164.030781 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.480 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -578.714813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860494 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.166 local terms energy: -148.338808 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -586.016368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.016368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635680 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.283 local terms energy: -154.944221 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -576.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939130 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.045 local terms energy: -145.821472 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -574.219328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536202 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.001 local terms energy: -140.654438 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -567.738242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.026783 (E_RNA) where: Base-Base interactions energy: -424.160 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.042 local terms energy: -144.608577 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -563.077907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.396895 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.286 local terms energy: -154.238195 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -551.242004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642699 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.012 local terms energy: -142.038215 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -613.696749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.696749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.793227 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.001 local terms energy: -174.064224 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.261 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: 336 Temperature: 0.950000 Total energy: -601.371019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.401439 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.003 local terms energy: -158.405418 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -594.443528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696147 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.000 local terms energy: -158.063999 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -575.951877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.951877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346009 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -166.798 Base-Backbone interact. energy: 0.105 local terms energy: -138.453842 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.394 (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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -577.854300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092287 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.811564 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -580.403422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468386 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.001 local terms energy: -146.738432 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.708 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: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -575.132970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429941 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.002 local terms energy: -157.255554 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -565.419928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.419928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684049 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.001 local terms energy: -143.200165 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -49.492 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: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -549.210676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677821 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.283 local terms energy: -128.083321 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -46.613 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -544.629673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.629673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783915 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.066 local terms energy: -129.123044 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -609.790026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.949421 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.007 local terms energy: -164.009081 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.026 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -597.749495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.749495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819061 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.033 local terms energy: -161.214312 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.169 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -606.557966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821073 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.000 local terms energy: -166.525134 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -574.532311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757941 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.592 local terms energy: -147.922615 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -574.808189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.103042 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.001 local terms energy: -148.162661 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -578.350411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539817 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.216 local terms energy: -147.270319 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -561.684985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.203235 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.009 local terms energy: -149.497541 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -553.382470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.382470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690608 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.005 local terms energy: -140.244556 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -557.271400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078195 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.002 local terms energy: -144.088209 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -525.172423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.172423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.535343 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.305 local terms energy: -139.156048 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -611.190485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.190485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.374298 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.000 local terms energy: -173.560046 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.810 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -608.663884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.830986 (E_RNA) where: Base-Base interactions energy: -442.961 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.001 local terms energy: -165.868129 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -49.215 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -595.712158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120253 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -161.719171 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.999 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -578.456752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.456752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690861 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.006 local terms energy: -157.881154 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -574.409657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475004 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.003 local terms energy: -153.220338 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -581.146300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.409453 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.006 local terms energy: -148.177926 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -559.307918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751563 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.001 local terms energy: -143.697200 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -46.761 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -562.489238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530776 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.005 local terms energy: -135.832171 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.158 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -543.214864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.214864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559910 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.156 local terms energy: -146.762335 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -540.508507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.508507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244312 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.003 local terms energy: -134.391458 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -48.366 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -614.582393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.582393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686958 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.001 local terms energy: -167.023938 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -52.686 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: 339 Temperature: 0.950000 Total energy: -602.604662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.604662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739396 (E_RNA) where: Base-Base interactions energy: -444.105 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.008 local terms energy: -158.626286 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -597.871913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221148 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.089 local terms energy: -163.196982 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.133540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.261085 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.005 local terms energy: -152.699647 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -589.132462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272152 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.000 local terms energy: -162.732893 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -566.561803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.561803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.733067 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.001 local terms energy: -147.744069 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 1.171 (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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -581.857286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016819 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.002 local terms energy: -154.255728 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -50.694 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -563.733416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178413 (E_RNA) where: Base-Base interactions energy: -413.403 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.001 local terms energy: -150.774685 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.443 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: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -556.638176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460682 (E_RNA) where: Base-Base interactions energy: -417.238 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.123 local terms energy: -140.588628 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -534.823117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.823117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.175228 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.001 local terms energy: -139.183484 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 1.352 (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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -616.208039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.208039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.318270 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.001 local terms energy: -171.273360 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.302 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: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -603.053117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.650593 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.001 local terms energy: -166.038764 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -592.344193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.477054 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.000 local terms energy: -154.853363 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.624 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: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -582.094751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451837 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.163 local terms energy: -151.818752 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.469429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.469429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964908 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.045 local terms energy: -148.361504 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -565.088983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710236 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.004 local terms energy: -140.242038 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -581.393469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561966 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -164.593 Base-Backbone interact. energy: 0.072 local terms energy: -152.067066 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -562.207683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.207683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288184 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.007 local terms energy: -150.293263 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -548.090353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.403567 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.126 local terms energy: -138.638266 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -566.013824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.013824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426824 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.003 local terms energy: -161.429606 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -609.031426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.031426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.211006 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.003 local terms energy: -166.525535 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.356058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513470 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.042 local terms energy: -158.262469 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -575.503411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661277 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.003 local terms energy: -137.947627 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -587.743393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101529 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.001 local terms energy: -156.822353 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.130 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -575.192000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.557116 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.008 local terms energy: -151.818110 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -47.243 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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -578.693640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.693640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409779 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.003 local terms energy: -162.551619 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.132 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -549.329369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.710991 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.317 local terms energy: -140.151174 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -556.154871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624930 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.010 local terms energy: -152.188646 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -560.527943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.527943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.148463 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.001 local terms energy: -143.081571 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -547.882101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205662 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.004 local terms energy: -131.298747 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.585005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616960 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -173.972 Base-Backbone interact. energy: -0.013 local terms energy: -158.848536 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.706 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: 342 Temperature: 0.950000 Total energy: -604.306232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.511554 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.506982 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -579.929036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501156 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.044 local terms energy: -148.083757 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -47.197 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -585.326256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928267 (E_RNA) where: Base-Base interactions energy: -425.927 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.010 local terms energy: -159.991212 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -579.619829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993549 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.001 local terms energy: -152.567908 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.383 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: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -575.536152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019233 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -160.865 Base-Backbone interact. energy: 1.585 local terms energy: -155.521376 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -46.532 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: 342 Temperature: 1.200000 Total energy: -559.377885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527632 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.007 local terms energy: -143.810913 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -544.306147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.306147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.786622 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -152.871 Base-Backbone interact. energy: -0.025 local terms energy: -142.682786 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -562.486704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575698 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.002 local terms energy: -141.697990 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -50.293 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -550.161601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.490079 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.005 local terms energy: -142.116514 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.118177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.118177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478187 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -174.249 Base-Backbone interact. energy: -0.044 local terms energy: -165.419042 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.400 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -595.828848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944402 (E_RNA) where: Base-Base interactions energy: -442.460 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.001 local terms energy: -153.747716 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -599.034995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.034995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413960 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.005 local terms energy: -161.974226 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -51.595 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -595.436138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447366 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.002 local terms energy: -155.515066 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -585.749248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193682 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.587 local terms energy: -157.133461 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -51.227 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: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.832794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058105 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.005 local terms energy: -132.755458 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -569.281982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.904477 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.002 local terms energy: -151.965356 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -560.935374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.935374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057011 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -154.120 Base-Backbone interact. energy: 1.448 local terms energy: -146.527040 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.510 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -561.344165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034254 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.281 local terms energy: -144.453056 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -535.702431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153307 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.011 local terms energy: -152.638473 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.538070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.538070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.680304 (E_RNA) where: Base-Base interactions energy: -445.450 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.003 local terms energy: -166.163568 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -603.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902745 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.005 local terms energy: -162.779950 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -593.857300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.967762 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.002 local terms energy: -154.872370 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -590.955761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147074 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.000 local terms energy: -164.618855 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -587.814969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076947 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.002 local terms energy: -155.504567 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -572.487446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988212 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.003 local terms energy: -147.645838 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.198 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: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -566.766892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.766892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.443481 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -160.359 Base-Backbone interact. energy: 1.389 local terms energy: -149.204852 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -561.116135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626824 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.002 local terms energy: -142.235757 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -547.535430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.754111 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.001 local terms energy: -144.343580 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -47.349 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -528.061789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.061789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.794291 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.003 local terms energy: -123.088748 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -611.225352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.225352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533464 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.001 local terms energy: -165.516407 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -610.522099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.843025 (E_RNA) where: Base-Base interactions energy: -448.131 where: short stacking energy: -174.360 Base-Backbone interact. energy: -0.157 local terms energy: -162.555979 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -48.476 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -605.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971336 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.008 local terms energy: -171.169154 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -595.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448733 (E_RNA) where: Base-Base interactions energy: -440.839 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.007 local terms energy: -155.602160 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -50.526 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -593.470973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.470973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790295 (E_RNA) where: Base-Base interactions energy: -436.536 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.002 local terms energy: -157.251535 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -572.111096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419339 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.007 local terms energy: -155.277666 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -574.611422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825400 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.001 local terms energy: -150.717482 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -573.114252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337295 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.805851 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.730 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: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -557.293997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802026 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.166 local terms energy: -138.213112 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.275 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -536.680518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.680518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.034603 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.011 local terms energy: -117.235549 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -608.745854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.745854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.955299 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.004 local terms energy: -161.742504 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -607.208457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.208457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.469640 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.001 local terms energy: -162.012726 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -597.061386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079820 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.019 local terms energy: -157.753673 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -51.323 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: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -596.684813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950146 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.001 local terms energy: -158.233167 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -50.602 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -588.337434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740072 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.009 local terms energy: -161.028290 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.104 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -575.373390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539200 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.002 local terms energy: -146.769308 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -580.651509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.651509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208985 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.122 local terms energy: -158.883485 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -551.525369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.525369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584147 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.002 local terms energy: -140.502755 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 1.059 (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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -550.669704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.669704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803771 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.003 local terms energy: -133.637993 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -542.203815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465909 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.042 local terms energy: -144.713748 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -48.882 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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -610.262464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.262464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.360809 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -167.797916 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -51.384 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: 347 Temperature: 0.950000 Total energy: -603.998183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.998183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170115 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.002 local terms energy: -165.827058 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -52.520 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: 347 Temperature: 1.000000 Total energy: -595.653438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.653438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019589 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.004 local terms energy: -163.265991 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -592.696070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924915 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -157.987304 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -589.152647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.152647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410778 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.002 local terms energy: -155.714865 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -581.382041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.382041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664840 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.002 local terms energy: -155.490355 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -574.136729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.136729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.635645 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.001 local terms energy: -153.198710 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -551.274696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657371 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.012 local terms energy: -135.000609 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -566.894507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466169 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.050 local terms energy: -149.193418 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -549.610263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.610263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.040936 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.002 local terms energy: -139.486171 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -609.919779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.919779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168947 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.415 local terms energy: -174.100445 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -51.832 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.012603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.398209 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.000 local terms energy: -166.537659 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -594.003061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180209 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.238 local terms energy: -162.432805 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -600.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.383373 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.001 local terms energy: -161.758336 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -576.464288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.437441 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.017 local terms energy: -158.495869 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -583.886431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184743 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.003 local terms energy: -151.637626 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -47.064 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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -562.928224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.681607 (E_RNA) where: Base-Base interactions energy: -423.086 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -140.594285 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -45.627 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -566.771552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071530 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.006 local terms energy: -148.778197 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -564.564126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836963 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.008 local terms energy: -138.686574 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -551.169169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.508977 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.001 local terms energy: -135.219932 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -609.490551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.490551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.554175 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.005 local terms energy: -172.426032 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.134059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.134059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.637433 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.330 local terms energy: -162.147113 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -605.928306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.928306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.054017 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.008 local terms energy: -160.247025 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -598.754626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106661 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.001 local terms energy: -168.958358 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -581.352911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.569883 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.002 local terms energy: -152.634976 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -48.479 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: 349 Temperature: 1.150000 Total energy: -581.000424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466386 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.001 local terms energy: -151.673819 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -572.000173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573394 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.001 local terms energy: -148.928866 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.162 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: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -557.864296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182031 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.009 local terms energy: -145.610634 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -543.705791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.064159 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.005 local terms energy: -128.528855 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -558.177822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.586622 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.021 local terms energy: -140.215299 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -606.550731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.682728 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.001 local terms energy: -164.740226 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -601.124440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431833 (E_RNA) where: Base-Base interactions energy: -445.179 where: short stacking energy: -173.698 Base-Backbone interact. energy: -0.002 local terms energy: -156.250094 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -600.122874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216670 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.714924 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -590.196122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257880 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.002 local terms energy: -147.838682 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -587.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746798 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -153.532668 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -572.542885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820751 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.160 local terms energy: -147.519992 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.213 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -567.304409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858734 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.001 local terms energy: -152.448608 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -559.657842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.297688 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.001 local terms energy: -153.099811 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.836 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: 350 Temperature: 1.300000 Total energy: -549.052711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729099 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.000 local terms energy: -149.987566 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -541.557457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.557457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.045011 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -151.011 Base-Backbone interact. energy: -0.137 local terms energy: -140.309535 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.381 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -614.096399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.453664 (E_RNA) where: Base-Base interactions energy: -447.979 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.575 local terms energy: -165.898939 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -601.915759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.915759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.211398 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.042 local terms energy: -170.765989 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -597.336658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533802 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.001 local terms energy: -163.686911 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -588.455515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779945 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.006 local terms energy: -153.183296 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -590.238090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.513443 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.006 local terms energy: -159.342658 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -575.687483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.866929 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.008 local terms energy: -151.193199 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -574.469095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647614 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.000 local terms energy: -146.571430 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -548.588764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073446 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.001 local terms energy: -144.534988 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -539.373062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558697 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.003 local terms energy: -117.609345 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -47.996 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: 351 Temperature: 1.350000 Total energy: -541.369267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.119624 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.499 local terms energy: -145.270576 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -47.406 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -607.723363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.723363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829452 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.001 local terms energy: -166.974964 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.728089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017846 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.239 local terms energy: -151.677001 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.660 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: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -601.088759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.088759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.331065 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.001 local terms energy: -164.711015 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -52.054 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -588.525348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636217 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.003 local terms energy: -156.812763 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -584.308856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508085 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.003 local terms energy: -159.855726 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.459803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871833 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.210 local terms energy: -147.445846 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -576.008654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494620 (E_RNA) where: Base-Base interactions energy: -419.025 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.003 local terms energy: -157.466048 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -570.383692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238106 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.001 local terms energy: -148.940359 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -534.472517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.472517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789350 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.061 local terms energy: -124.487111 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -47.070 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -539.254452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.460342 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.004 local terms energy: -139.239574 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -611.477277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.477277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.540438 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -173.605 Base-Backbone interact. energy: 0.301 local terms energy: -166.798105 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -598.379083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000073 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.125 local terms energy: -156.180927 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -50.585 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -585.931392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.931392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168447 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.001 local terms energy: -147.519025 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -580.130067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.130067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.393500 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.001 local terms energy: -147.347066 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.297 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -588.545344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868753 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.122 local terms energy: -149.512677 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -575.549743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898954 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.065 local terms energy: -146.996089 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -569.193670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.193670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679089 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.003 local terms energy: -143.166747 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.165 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: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -565.142130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.774829 (E_RNA) where: Base-Base interactions energy: -419.550 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.002 local terms energy: -146.222859 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -544.103513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.103513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.530120 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -152.214 Base-Backbone interact. energy: 0.032 local terms energy: -135.873394 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -538.084425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.084425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.308057 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.001 local terms energy: -128.641171 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -612.552732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.552732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.651751 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.004 local terms energy: -175.991175 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -605.303751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.491464 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.132 local terms energy: -167.439323 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.403 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -598.340581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.340581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.379135 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.211 local terms energy: -161.791129 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -584.516780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813633 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.007 local terms energy: -154.188492 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.057652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.269938 (E_RNA) where: Base-Base interactions energy: -435.017 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.001 local terms energy: -149.251795 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -577.750256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019568 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.003 local terms energy: -156.565136 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -51.333 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -571.113436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308561 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -154.694444 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -50.441 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -570.522359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.522359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.694238 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.001 local terms energy: -151.335161 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -553.279057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.279057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.752043 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.002 local terms energy: -139.259829 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -48.868 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -527.423439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.423439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.181793 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.201 local terms energy: -133.021148 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -47.835 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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -612.275274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.275274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.611446 (E_RNA) where: Base-Base interactions energy: -447.195 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.001 local terms energy: -165.415309 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -51.862 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -601.829197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.829197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.113250 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.015 local terms energy: -167.573862 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -594.849784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.048700 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.002 local terms energy: -159.676961 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -579.639149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.639149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736841 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.005 local terms energy: -148.004719 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -581.754250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795785 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.240 local terms energy: -149.034042 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -48.541 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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -579.125139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598358 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.248720 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.519 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -569.943886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.395680 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.041 local terms energy: -151.057443 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -562.548211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.975656 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.252 local terms energy: -153.084050 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -548.448803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.448803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860259 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.001 local terms energy: -138.573357 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.591 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -536.751041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.751041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.854746 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.296 local terms energy: -124.601170 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -599.080491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350820 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.005 local terms energy: -155.930077 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.834 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: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.507852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.507852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.661708 (E_RNA) where: Base-Base interactions energy: -442.485 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.247 local terms energy: -161.929902 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.700 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.432561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461781 (E_RNA) where: Base-Base interactions energy: -444.944 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.122 local terms energy: -146.396059 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -581.352839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512238 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -153.348951 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -45.890 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -587.005626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299385 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.013 local terms energy: -152.386384 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.032 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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -578.200667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475333 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.486 local terms energy: -151.326560 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -569.524189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830336 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.001 local terms energy: -147.119440 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.447 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: 356 Temperature: 1.250000 Total energy: -555.192447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.192447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423832 (E_RNA) where: Base-Base interactions energy: -411.786 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.216 local terms energy: -143.421429 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.669 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -542.002630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.002630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.286787 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -149.560 Base-Backbone interact. energy: -0.010 local terms energy: -134.851207 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -49.503 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -548.462277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.462277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.173499 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.002 local terms energy: -133.294678 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -602.410657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684601 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.005 local terms energy: -163.711471 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -605.259671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.314256 (E_RNA) where: Base-Base interactions energy: -445.053 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.000 local terms energy: -160.260625 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.272 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: 357 Temperature: 1.000000 Total energy: -608.371895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524026 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.002 local terms energy: -165.213573 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -47.138 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.496958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809354 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.027 local terms energy: -155.208634 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -579.051414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.351206 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.591 local terms energy: -155.707159 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -578.354030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.719870 (E_RNA) where: Base-Base interactions energy: -417.254 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.003 local terms energy: -161.462854 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.166 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -575.736591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.736591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234573 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.012 local terms energy: -155.243017 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -546.258198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647250 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -163.212 Base-Backbone interact. energy: 2.438 local terms energy: -126.041708 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -45.937 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: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -570.280910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943409 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.137 local terms energy: -149.539550 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -564.029933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836381 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.017 local terms energy: -146.211364 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -610.571667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.644867 (E_RNA) where: Base-Base interactions energy: -448.964 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.001 local terms energy: -161.680144 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.313170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493040 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.000 local terms energy: -159.238087 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.854 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: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -593.956909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017248 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.002 local terms energy: -157.179197 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.606 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: 358 Temperature: 1.050000 Total energy: -592.811361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023034 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.002 local terms energy: -156.498807 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -579.839206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969639 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -152.542175 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -580.473121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681873 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.002 local terms energy: -153.532264 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.025 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: 358 Temperature: 1.200000 Total energy: -556.498637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954076 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -158.912 Base-Backbone interact. energy: 0.482 local terms energy: -147.540052 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -568.946478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045816 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.002 local terms energy: -140.370669 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -51.136 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -550.186776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.120217 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.002 local terms energy: -141.195114 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -557.736077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283460 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.124 local terms energy: -136.265854 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -606.224073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.224073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.718053 (E_RNA) where: Base-Base interactions energy: -446.148 where: short stacking energy: -178.234 Base-Backbone interact. energy: -0.002 local terms energy: -160.790359 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -599.656056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.656056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912640 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.172 local terms energy: -164.053962 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.006 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -594.742385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866026 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.001 local terms energy: -151.168508 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -582.729455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.729455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349304 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.123 local terms energy: -149.303675 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -591.981863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132823 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.043 local terms energy: -158.370663 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -581.136625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272578 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -143.810777 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -559.483323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.483323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776681 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.048 local terms energy: -152.272139 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -564.664942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196284 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -152.123870 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.018 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -560.104352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335819 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.006 local terms energy: -145.839370 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.487 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -542.042544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529709 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.471 local terms energy: -146.111687 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -50.334 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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -602.383514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885907 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.054 local terms energy: -162.964705 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.386 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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -600.934309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.102933 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.294 local terms energy: -165.461129 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -604.794180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.794180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061332 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.002 local terms energy: -166.969974 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -586.098354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386391 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.000 local terms energy: -151.294789 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -584.712162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007408 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.002 local terms energy: -161.314296 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -583.049104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.256570 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.290 local terms energy: -159.821388 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -561.540252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.778857 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.001 local terms energy: -142.580642 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -565.545715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.545715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838601 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -164.249 Base-Backbone interact. energy: 0.406 local terms energy: -149.683210 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -545.053110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.053110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.333999 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.012 local terms energy: -134.103570 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -46.130 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -544.664281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.664281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.863331 (E_RNA) where: Base-Base interactions energy: -412.579 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.034 local terms energy: -132.251200 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -605.598655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.598655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649718 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.005 local terms energy: -161.865260 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -601.487792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.717917 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.039 local terms energy: -165.432717 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.632 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: 361 Temperature: 1.000000 Total energy: -598.416250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552353 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.003 local terms energy: -161.451761 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -586.456723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766931 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.003 local terms energy: -159.654614 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.546 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -587.452903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037125 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.000 local terms energy: -158.371891 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.045644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.045644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387581 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.001 local terms energy: -158.941688 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -548.906615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.375563 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.013 local terms energy: -137.540764 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -47.592 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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -567.672093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994863 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.003 local terms energy: -153.164378 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -556.721070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.721070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042129 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.006 local terms energy: -135.882221 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -46.723 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: 361 Temperature: 1.350000 Total energy: -539.823571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.823571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622327 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.114 local terms energy: -140.527189 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -45.231 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -607.329358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498863 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.001 local terms energy: -162.836388 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -601.512445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.762480 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.001 local terms energy: -160.657861 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -598.022456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199044 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -163.670966 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.200406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610762 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.042 local terms energy: -156.017367 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.410 (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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.799663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074839 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.162 local terms energy: -148.597366 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.940 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -577.354672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769594 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.003 local terms energy: -155.228910 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -48.445 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -567.048427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.561805 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.560 local terms energy: -145.877468 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -560.322433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.148578 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.001 local terms energy: -142.871546 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -560.839234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163698 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.002 local terms energy: -139.177890 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -554.800393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937157 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.001 local terms energy: -140.549168 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.878049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.878049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241275 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.001 local terms energy: -165.539100 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.877 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -608.103386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235704 (E_RNA) where: Base-Base interactions energy: -449.550 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.042 local terms energy: -158.643808 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.180 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -589.792966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027826 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.007 local terms energy: -160.403886 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -604.896034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.896034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337419 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.001 local terms energy: -161.607387 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -580.768643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.369913 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -157.358901 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.024 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: 363 Temperature: 1.150000 Total energy: -583.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008756 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.001 local terms energy: -155.951058 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -569.610728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359299 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.001 local terms energy: -152.841640 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -572.105981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374422 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.001 local terms energy: -155.931224 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -559.687851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.687851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028199 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.043 local terms energy: -135.451760 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -547.544245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110710 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.008 local terms energy: -141.155338 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -610.097427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.766153 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.042 local terms energy: -169.175070 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -612.527327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.527327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.870202 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.000 local terms energy: -175.152549 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -587.010337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.284451 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.003 local terms energy: -159.132094 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -601.864650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.864650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.983451 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.001 local terms energy: -157.190989 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -594.005572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450819 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.000 local terms energy: -157.004757 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -579.285335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700831 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.167 local terms energy: -159.051003 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.538 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -575.025138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.025138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115240 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.002 local terms energy: -147.985500 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -568.617235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931814 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.005 local terms energy: -145.301720 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -542.176899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675669 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.002 local terms energy: -145.572703 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -517.491331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.491331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.981176 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.005 local terms energy: -126.123309 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -613.020784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.020784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.241022 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.001 local terms energy: -169.037006 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.660536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006457 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.001 local terms energy: -160.934535 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -604.091758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290360 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.618 local terms energy: -161.680188 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -595.162243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.162243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536636 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.487 local terms energy: -160.946861 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -584.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.201839 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.241 local terms energy: -148.287309 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -46.462 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -584.381111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872356 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.001 local terms energy: -155.829876 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -577.576434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908315 (E_RNA) where: Base-Base interactions energy: -432.547 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.001 local terms energy: -146.301319 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.332 (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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -560.471015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664228 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.161 local terms energy: -142.075655 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -564.983856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100394 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.156 local terms energy: -139.960885 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.689 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -525.524975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.524975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.921273 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.026 local terms energy: -135.988468 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -604.742943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.742943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924049 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.004 local terms energy: -165.248873 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.823 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -607.303855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.425796 (E_RNA) where: Base-Base interactions energy: -447.357 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.001 local terms energy: -160.068080 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -601.589749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.589749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.731525 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.043 local terms energy: -166.146332 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -50.084 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -585.592677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641516 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.001 local terms energy: -147.706544 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -584.379828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741819 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.003 local terms energy: -150.635923 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -572.883608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.398853 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.003 local terms energy: -153.073881 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -564.184220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837838 (E_RNA) where: Base-Base interactions energy: -418.087 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.001 local terms energy: -147.887132 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -565.928794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060190 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -145.113862 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -556.672447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.845098 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.009 local terms energy: -149.525334 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -547.628000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845411 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.013 local terms energy: -141.708117 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -599.318071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.728994 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.169 local terms energy: -160.431874 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.007396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.007396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223348 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.013 local terms energy: -171.343681 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -603.120776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152825 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.002 local terms energy: -167.435695 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -587.323445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764850 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.000 local terms energy: -161.052819 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -586.751541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976581 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.001 local terms energy: -151.937923 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -583.418406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590184 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -172.088 Base-Backbone interact. energy: 0.069 local terms energy: -144.735919 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -571.160350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.549641 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.001 local terms energy: -145.501089 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.389 (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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -547.495229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.521783 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.195 local terms energy: -124.581636 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -10.318 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -561.514798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595696 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.001 local terms energy: -136.245108 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -557.848684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.060688 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.206 local terms energy: -144.602183 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -612.155522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.155522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.641959 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.002 local terms energy: -173.970803 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -605.875700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.875700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.019480 (E_RNA) where: Base-Base interactions energy: -445.030 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.002 local terms energy: -160.988281 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -607.883645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.883645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.917812 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.240 local terms energy: -169.117909 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -52.598 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: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -591.075488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198744 (E_RNA) where: Base-Base interactions energy: -440.468 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.004 local terms energy: -150.726538 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -583.336509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.336509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633331 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.280 local terms energy: -163.826627 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -584.124245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.692550 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -164.108 Base-Backbone interact. energy: 0.480 local terms energy: -158.733257 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -568.958386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.280655 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.292 local terms energy: -152.523109 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -549.450628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.450628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931539 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.022 local terms energy: -138.108178 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -561.407073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.407073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641737 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.007 local terms energy: -138.377555 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -554.843394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.843394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.235808 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.001 local terms energy: -143.802415 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -602.723583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.723583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801827 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.007 local terms energy: -157.245092 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -609.436521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464356 (E_RNA) where: Base-Base interactions energy: -442.908 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.003 local terms energy: -166.553288 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.772 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -605.067350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226994 (E_RNA) where: Base-Base interactions energy: -451.360 where: short stacking energy: -173.341 Base-Backbone interact. energy: -0.000 local terms energy: -153.866805 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.039 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -595.813487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898122 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.123 local terms energy: -158.059376 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.871 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -591.605532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968095 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.002 local terms energy: -155.545406 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -591.152963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.819388 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.000 local terms energy: -162.453924 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -566.688156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.688156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.375121 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.054 local terms energy: -152.418692 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -566.996202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.565764 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.044 local terms energy: -152.120584 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.148 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -558.365702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841672 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.005 local terms energy: -141.445450 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -544.668983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.668983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.151456 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.598 local terms energy: -129.869452 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -613.848807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.848807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.958608 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.005 local terms energy: -176.324785 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -601.373229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613257 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.000 local terms energy: -160.249984 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.251 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: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -599.809542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141719 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.002 local terms energy: -164.218721 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.923 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -592.748685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.748685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.117618 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.042 local terms energy: -160.541933 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -589.109378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336453 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.000 local terms energy: -157.017340 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.294 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.252384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.252384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.510883 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.361 local terms energy: -154.194222 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.267 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -572.613117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179370 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.002 local terms energy: -147.516625 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -568.789129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.789129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219428 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.001 local terms energy: -150.785310 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.324 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -552.203523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.075199 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.006 local terms energy: -139.066806 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.919 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -541.729156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240317 (E_RNA) where: Base-Base interactions energy: -395.935 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.034 local terms energy: -146.271374 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.060 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -612.312170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.312170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.422561 (E_RNA) where: Base-Base interactions energy: -450.214 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.005 local terms energy: -162.203855 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -609.510865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.797817 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.000 local terms energy: -168.052437 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -602.539759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763814 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.004 local terms energy: -165.700217 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.218 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -598.851965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090763 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.000 local terms energy: -162.460205 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -594.971047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126357 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.004 local terms energy: -156.083954 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -567.043003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577829 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.002 local terms energy: -149.273115 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -570.002294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.072933 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.002 local terms energy: -148.475716 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -46.967 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -558.455574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.455574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239175 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.769 local terms energy: -144.815118 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -548.838221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.838221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.353900 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.239 local terms energy: -138.822477 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -535.355540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.355540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823022 (E_RNA) where: Base-Base interactions energy: -399.249 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.009 local terms energy: -136.564339 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.725327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.725327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.027412 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.001 local terms energy: -174.874541 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -602.444853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480643 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.002 local terms energy: -169.420824 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.905 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: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -595.598597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.804732 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.001 local terms energy: -160.356372 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -595.574774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821164 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.000 local terms energy: -159.637677 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.032 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -573.736127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017420 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.051 local terms energy: -148.657423 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.464 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -582.474832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868816 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.027 local terms energy: -152.497166 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.543 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -588.683252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.683252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798252 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.003 local terms energy: -147.347098 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -562.492365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.492365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746048 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.042 local terms energy: -152.406105 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -543.067637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871314 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.016 local terms energy: -134.133569 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -541.573277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.573277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.218642 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.003 local terms energy: -142.160258 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -612.503489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.503489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.621691 (E_RNA) where: Base-Base interactions energy: -451.025 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.156 local terms energy: -161.440720 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -594.565356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.805713 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.006 local terms energy: -160.248669 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.159 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: 373 Temperature: 1.000000 Total energy: -598.965921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052438 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.002 local terms energy: -160.224632 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -596.384401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.578350 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -155.393556 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -573.551172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918945 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.005 local terms energy: -145.624101 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -582.559408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758566 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.007 local terms energy: -156.277582 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -49.966 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -571.597000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800117 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.036 local terms energy: -145.034681 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -45.801 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -565.274555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.444883 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.122 local terms energy: -137.692969 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -553.914840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.914840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749729 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.003 local terms energy: -148.083078 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -45.735 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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -547.433962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.433962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.045989 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.169 local terms energy: -147.024886 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -614.752658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.752658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.991878 (E_RNA) where: Base-Base interactions energy: -444.277 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.001 local terms energy: -170.714079 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -599.880666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149792 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.001 local terms energy: -164.825538 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -608.095709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.095709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664644 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.000 local terms energy: -172.342304 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -51.218 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -593.438252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792831 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.001 local terms energy: -160.206235 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -591.920415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.920415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303617 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.003 local terms energy: -163.164140 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -50.018 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -573.598432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795965 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.001 local terms energy: -150.677058 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -564.848521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.848521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991887 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.001 local terms energy: -145.133277 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -561.456428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675277 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.001 local terms energy: -148.041649 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -573.046050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.442435 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.001 local terms energy: -145.694130 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -551.960001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748006 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.020 local terms energy: -142.731327 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -606.610077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.610077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800256 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.001 local terms energy: -163.986058 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -604.272003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.272003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.579599 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -164.700060 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.417 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -599.072331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.072331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283389 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.014 local terms energy: -166.670380 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -594.381170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.381170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500970 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.122 local terms energy: -160.347955 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.269 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -582.408529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018983 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -153.856968 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -579.617445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314471 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.190 local terms energy: -155.476878 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.408 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -566.958900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136041 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.046 local terms energy: -139.945375 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -550.682621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.682621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.813066 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.281 local terms energy: -143.144428 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -551.021990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771352 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.006 local terms energy: -139.348639 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -541.082600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.475380 (E_RNA) where: Base-Base interactions energy: -396.349 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.001 local terms energy: -145.125307 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -608.356211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.356211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478923 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.004 local terms energy: -164.097556 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -605.810449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.810449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047702 (E_RNA) where: Base-Base interactions energy: -448.038 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.000 local terms energy: -158.009732 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.894217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.095363 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.000 local terms energy: -156.109212 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.648 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: 376 Temperature: 1.050000 Total energy: -592.862839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897589 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.008 local terms energy: -157.630864 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -580.318710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683650 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.122 local terms energy: -157.394201 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -581.741491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.741491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.003872 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.167 local terms energy: -151.187267 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -552.474622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514435 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.005 local terms energy: -135.485121 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -552.947376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.947376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.247193 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.003 local terms energy: -139.396893 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -559.412404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.412404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.811985 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.575 local terms energy: -142.852107 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.170 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -538.824887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.824887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.149538 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -149.330 Base-Backbone interact. energy: 1.449 local terms energy: -150.716987 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -610.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.975213 (E_RNA) where: Base-Base interactions energy: -448.614 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.359828 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -50.728 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: 377 Temperature: 0.950000 Total energy: -598.747433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.747433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777224 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -161.693050 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -51.086 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -596.871143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995361 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.001 local terms energy: -156.278974 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -586.256254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.256254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.543701 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.001 local terms energy: -157.505759 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -592.081307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.081307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350916 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.004 local terms energy: -151.689265 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.710 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: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.746270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098587 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.001 local terms energy: -143.325973 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -49.275 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: 377 Temperature: 1.200000 Total energy: -573.401000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940240 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.001 local terms energy: -146.540073 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -559.000721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118124 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.001 local terms energy: -145.264872 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -558.861577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002649 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.049 local terms energy: -141.580308 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.736 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -546.891902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.891902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.106055 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -158.527 Base-Backbone interact. energy: 0.372 local terms energy: -130.294451 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -612.613060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.613060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.734766 (E_RNA) where: Base-Base interactions energy: -456.527 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.001 local terms energy: -156.206861 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.340 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -611.695668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.695668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.882284 (E_RNA) where: Base-Base interactions energy: -452.267 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.001 local terms energy: -159.613957 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -51.388 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -599.192884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264826 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.001 local terms energy: -163.905570 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -593.929389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.033063 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.197 local terms energy: -156.648517 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.376 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -583.416804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493732 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.000 local terms energy: -153.379278 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -571.749760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.926118 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -141.433643 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.780 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.718818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.718818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.052507 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.001 local terms energy: -147.408168 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -553.798995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834298 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.304 local terms energy: -141.722146 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -564.981395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.981395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168619 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.245 local terms energy: -150.571056 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -560.976481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.902729 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.013 local terms energy: -151.662004 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.321 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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.900547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.900547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243439 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.003 local terms energy: -162.199824 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -606.663458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.663458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882185 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.279 local terms energy: -174.449169 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.271 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -599.141676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.141676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337318 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.007 local terms energy: -155.172249 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.491 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -597.541386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.653514 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.360 local terms energy: -155.846929 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -587.433569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.433569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573892 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.001 local terms energy: -154.171562 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -574.312944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.521010 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.001 local terms energy: -153.710633 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -567.570188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061866 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.001 local terms energy: -149.090867 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -50.681 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: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -567.199564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037720 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.002 local terms energy: -157.866676 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -549.398558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781634 (E_RNA) where: Base-Base interactions energy: -412.618 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.575 local terms energy: -137.872253 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -563.119586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.119586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553262 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.174 local terms energy: -149.291153 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -48.534 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -613.476792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.476792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.613345 (E_RNA) where: Base-Base interactions energy: -446.404 where: short stacking energy: -174.112 Base-Backbone interact. energy: -0.000 local terms energy: -167.209000 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -50.666 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: 380 Temperature: 0.950000 Total energy: -605.295347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.990057 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.123 local terms energy: -166.649351 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -591.448486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563724 (E_RNA) where: Base-Base interactions energy: -432.967 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.001 local terms energy: -158.595702 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -50.410 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: 380 Temperature: 1.050000 Total energy: -585.423787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695392 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.084 local terms energy: -159.693134 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.052560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.052560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.206903 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -152.481723 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.273 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -578.817905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.006525 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.000 local terms energy: -147.596011 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -581.433643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760350 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.000 local terms energy: -153.632596 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.905 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -573.214560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440747 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.012 local terms energy: -145.932210 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -51.425 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -545.866289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.264476 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.009 local terms energy: -137.496727 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -549.465086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.465086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.055408 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.010 local terms energy: -145.496881 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -616.470989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.470989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.633847 (E_RNA) where: Base-Base interactions energy: -447.862 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.000 local terms energy: -168.771967 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -50.748 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: 381 Temperature: 0.950000 Total energy: -604.330732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.848095 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.000 local terms energy: -167.425030 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -593.345042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.345042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537077 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.242 local terms energy: -161.000291 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -50.302 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: 381 Temperature: 1.050000 Total energy: -585.344122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045215 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.003 local terms energy: -154.552555 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -50.229 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: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -578.638089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.638089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.788137 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.001 local terms energy: -146.263091 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -582.416083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715866 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.001 local terms energy: -148.120160 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -576.550462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.740328 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.001 local terms energy: -151.677534 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -48.858 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: 381 Temperature: 1.250000 Total energy: -568.711546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.473283 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.001 local terms energy: -154.886722 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -532.922483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.922483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265431 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.035 local terms energy: -131.595932 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -45.467 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -549.537741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.309726 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.005 local terms energy: -149.904768 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -604.679376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.679376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077048 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.001 local terms energy: -167.669772 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -605.455923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.455923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.833681 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.000 local terms energy: -166.787218 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -592.650910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888179 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.044 local terms energy: -155.712215 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -593.939349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.081752 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.122 local terms energy: -161.911764 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -584.170655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.353767 (E_RNA) where: Base-Base interactions energy: -429.083 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.006 local terms energy: -155.264181 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.598 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -566.922460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.922460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536274 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.002 local terms energy: -143.617832 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -560.180077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.180077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278108 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.003 local terms energy: -139.948261 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -46.722 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -567.112938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613868 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.000 local terms energy: -147.734705 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -556.683621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.877485 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.003 local terms energy: -146.886566 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -528.249777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.249777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650258 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.239 local terms energy: -132.944100 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -609.737448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.737448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893206 (E_RNA) where: Base-Base interactions energy: -444.155 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.243 local terms energy: -165.495143 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.858 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -605.874611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.060373 (E_RNA) where: Base-Base interactions energy: -445.849 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.002 local terms energy: -160.209379 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -596.597179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.597179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850950 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -154.996429 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -588.122694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523016 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.158 local terms energy: -146.702629 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -595.571812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679298 (E_RNA) where: Base-Base interactions energy: -439.419 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.043 local terms energy: -156.216572 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -573.941105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.941105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178166 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.001 local terms energy: -148.215267 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -46.560 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -564.716076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.716076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130902 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.011 local terms energy: -148.553785 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -553.006985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422979 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.145 local terms energy: -139.833061 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -550.434117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628640 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.003 local terms energy: -131.682405 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -45.001 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: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -526.973337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.973337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.373375 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.047 local terms energy: -129.899644 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -610.763859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.763859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.808147 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.974470 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -604.850114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.850114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.973692 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.241 local terms energy: -166.967107 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -598.170746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.523614 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.280 local terms energy: -163.022541 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -597.658289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047202 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.000 local terms energy: -164.220517 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -588.195549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.195549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663081 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.003 local terms energy: -158.287861 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.452 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: 384 Temperature: 1.150000 Total energy: -580.860576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986533 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.010 local terms energy: -159.237352 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.552 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -567.661530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.272127 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.001 local terms energy: -147.284711 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -549.931413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241560 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.218 local terms energy: -138.730821 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -552.039751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.039751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339540 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.165 local terms energy: -136.940533 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -535.184827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.519107 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.413 local terms energy: -136.816762 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -612.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.797689 (E_RNA) where: Base-Base interactions energy: -450.771 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.001 local terms energy: -162.025951 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -601.490390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548470 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.000 local terms energy: -167.738671 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.876 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.431364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560977 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.001 local terms energy: -163.833114 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -592.820158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.820158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079207 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.000 local terms energy: -158.714171 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.089 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: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -573.862552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.862552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.218355 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.001 local terms energy: -155.360668 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -586.420454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.420454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056928 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.042 local terms energy: -157.321204 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -576.179500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.179500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437783 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.001 local terms energy: -147.150984 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -573.115717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.480561 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.021 local terms energy: -153.520634 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -542.563887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.563887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.891199 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.248 local terms energy: -146.693523 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -50.135 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -506.423407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.221225 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.005 local terms energy: -121.505898 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -602.812278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.812278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860701 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.001 local terms energy: -159.448685 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -51.148 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: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -605.243632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711267 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.001 local terms energy: -165.238872 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.427 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: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -596.351418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.676570 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.000 local terms energy: -163.577696 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.220 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: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -588.341323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708879 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.002 local terms energy: -165.616028 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -593.803564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115218 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.001 local terms energy: -162.865842 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -574.991960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199827 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.001 local terms energy: -145.895833 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -572.625556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.625556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886802 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.000 local terms energy: -151.226923 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.791 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -575.799975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241159 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.122 local terms energy: -148.639675 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.333 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: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -542.899700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.899700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343722 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -149.651 Base-Backbone interact. energy: 0.058 local terms energy: -137.720951 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -539.199311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424626 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.004 local terms energy: -136.529473 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -49.022 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -601.849794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.849794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.004042 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.321 local terms energy: -168.074918 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -50.806 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -603.770561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815025 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.002 local terms energy: -158.046224 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.780 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: 387 Temperature: 1.000000 Total energy: -594.054353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.445624 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.003 local terms energy: -155.502853 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.113949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224951 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.002 local terms energy: -159.151527 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -581.108439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.108439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696959 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.001 local terms energy: -155.215216 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -575.482091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595524 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.002 local terms energy: -147.557524 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -571.416494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.416494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850861 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -159.567 Base-Backbone interact. energy: 0.059 local terms energy: -145.563558 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -564.685528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.685528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.951175 (E_RNA) where: Base-Base interactions energy: -415.387 where: short stacking energy: -159.207 Base-Backbone interact. energy: 0.092 local terms energy: -149.655908 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -540.832449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.832449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688734 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.001 local terms energy: -132.528825 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -523.683345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.683345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.257827 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.133 local terms energy: -131.392996 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -607.783216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.783216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.958537 (E_RNA) where: Base-Base interactions energy: -442.136 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.001 local terms energy: -165.821304 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.878 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -597.571052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712622 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.000 local terms energy: -156.944665 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -603.891423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.891423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.337946 (E_RNA) where: Base-Base interactions energy: -440.585 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.000 local terms energy: -163.752707 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.317 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -603.921862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.138393 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.122 local terms energy: -158.774039 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.485 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -586.354930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.354930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733331 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -159.706392 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -585.889524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091141 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.287 local terms energy: -145.820548 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -573.770323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.770323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079656 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.004 local terms energy: -148.133748 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -559.118932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366062 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.002 local terms energy: -142.829208 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -548.427077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.427077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757813 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.002 local terms energy: -134.834643 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -539.767447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.767447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.708987 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.007 local terms energy: -134.941699 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -610.808397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.808397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934292 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.207 local terms energy: -166.584849 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -609.353504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.353504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.702858 (E_RNA) where: Base-Base interactions energy: -443.621 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.004 local terms energy: -166.078188 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.125 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.408410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.408410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.910580 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.401 local terms energy: -166.252089 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -586.655064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.872082 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.216 local terms energy: -154.763474 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -51.809 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: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -590.501244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.960291 (E_RNA) where: Base-Base interactions energy: -437.953 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.126 local terms energy: -152.881701 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -574.158157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.512800 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.010 local terms energy: -152.179601 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.825 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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -569.185048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609424 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.007 local terms energy: -147.551107 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -550.505502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.505502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882835 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.045 local terms energy: -141.277920 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -558.525632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986574 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.001 local terms energy: -143.852724 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -548.651722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.651722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683519 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.006 local terms energy: -139.707195 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -45.722 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -608.156938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.329812 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.041 local terms energy: -156.454400 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -595.580093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594827 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.000 local terms energy: -161.548379 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -590.464315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.558877 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.002 local terms energy: -153.924679 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.087 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: 390 Temperature: 1.050000 Total energy: -592.341881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492198 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.289 local terms energy: -159.644921 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.462 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: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -582.808406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979296 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.022 local terms energy: -150.402428 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.002 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: 390 Temperature: 1.150000 Total energy: -582.928464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.928464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205440 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.001 local terms energy: -149.820454 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -552.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.046672 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -154.169 Base-Backbone interact. energy: 0.288 local terms energy: -146.106525 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -47.967 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -559.485806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.485806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823085 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.247 local terms energy: -140.866968 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -535.726644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.726644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469461 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.041 local terms energy: -142.417342 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -552.641633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.641633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314021 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -137.442415 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -614.610105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.610105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.838200 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.244 local terms energy: -169.691974 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -606.722936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.152907 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.000 local terms energy: -164.201176 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.114668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408068 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -175.192 Base-Backbone interact. energy: -0.001 local terms energy: -153.808817 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -585.357390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573222 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.005 local terms energy: -160.520725 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -573.851843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.851843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148594 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -162.250 Base-Backbone interact. energy: 0.248 local terms energy: -153.307170 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -567.375471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.684524 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.001 local terms energy: -144.726666 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -45.904 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.740735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289669 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.001 local terms energy: -146.492035 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -51.717 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -550.032058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.032058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290068 (E_RNA) where: Base-Base interactions energy: -413.174 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.003 local terms energy: -138.328063 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -536.359735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000408 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.008 local terms energy: -128.477520 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -562.507102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.507102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909875 (E_RNA) where: Base-Base interactions energy: -419.361 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.027 local terms energy: -143.521918 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -45.215 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.496285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.559925 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.000 local terms energy: -166.981209 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -608.225274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413429 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.001 local terms energy: -164.581441 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.238 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: 392 Temperature: 1.000000 Total energy: -592.608915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.608915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943872 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.000 local terms energy: -155.809491 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.255 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -596.201002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399568 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.002 local terms energy: -158.050762 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.854 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -587.122023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711321 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.048 local terms energy: -161.088383 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -573.727566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046040 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.011 local terms energy: -150.556382 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -566.190947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.190947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321635 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.212 local terms energy: -145.006971 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -552.451251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673702 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.502 local terms energy: -147.511466 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -558.610381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.725918 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.001 local terms energy: -143.366727 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -534.361622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.630028 (E_RNA) where: Base-Base interactions energy: -393.565 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.044 local terms energy: -141.020935 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -613.210428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.210428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.494940 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -178.268 Base-Backbone interact. energy: -0.246 local terms energy: -163.032160 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -597.077118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442073 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.042 local terms energy: -159.942353 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -600.846419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.033396 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.000 local terms energy: -157.631267 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.374 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -584.715023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.715023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981073 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.587 local terms energy: -152.457167 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -599.455492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485716 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.717605 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -575.665793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036266 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.001 local terms energy: -150.369793 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.362 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: 393 Temperature: 1.200000 Total energy: -576.935621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.974491 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.001 local terms energy: -143.194412 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -570.279436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908877 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.001 local terms energy: -159.427113 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -535.339261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.528389 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.214 local terms energy: -122.962913 where: bonds (distance) C4'-P energy: -8.295 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -543.873271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.873271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785464 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.018 local terms energy: -133.134168 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -45.243 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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -607.381113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.563098 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.001 local terms energy: -165.220464 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -600.424408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903671 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.360 local terms energy: -169.268607 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -595.817948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.114163 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.001 local terms energy: -153.544981 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -47.794 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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -590.568114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810758 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.000 local terms energy: -152.083047 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -592.294444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824877 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.005 local terms energy: -160.694909 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -581.700983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.700983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234601 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.000 local terms energy: -151.314274 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.131 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -552.948110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.584273 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.706 local terms energy: -139.405854 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -45.797 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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -567.661892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890961 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.005 local terms energy: -135.783078 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -50.278 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -541.658278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.658278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.228488 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.001 local terms energy: -124.963560 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -542.447868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.447868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646283 (E_RNA) where: Base-Base interactions energy: -408.341 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.023 local terms energy: -135.283138 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 1.198 (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: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -608.486464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644210 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.045 local terms energy: -162.338314 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.255 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -608.432996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.784588 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.001 local terms energy: -169.591957 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.269025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.269025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.388636 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.003 local terms energy: -157.578331 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.633 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: 395 Temperature: 1.050000 Total energy: -584.531655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.531655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802790 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.005 local terms energy: -155.118142 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -580.811945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133327 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -151.327961 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -565.739511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015241 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.005 local terms energy: -143.355070 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -570.015749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.370710 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.124 local terms energy: -152.651628 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -52.006 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -568.696054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140642 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.001 local terms energy: -143.445281 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -553.911953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.911953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.032323 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.054 local terms energy: -141.658748 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -45.933 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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -544.940771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.940771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599387 (E_RNA) where: Base-Base interactions energy: -403.796 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.002 local terms energy: -141.801278 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -45.975 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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -614.534683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.534683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803204 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.000 local terms energy: -171.882220 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -597.066217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339170 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.598667 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -601.882484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.882484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.976799 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.001 local terms energy: -161.524497 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -585.514382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.913791 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.002 local terms energy: -159.738799 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.970537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152016 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -163.710 Base-Backbone interact. energy: 0.660 local terms energy: -154.246972 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.398 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: 396 Temperature: 1.150000 Total energy: -563.716910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.716910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995234 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.005 local terms energy: -135.331887 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -48.587 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -573.520360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.520360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.904951 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.002 local terms energy: -156.118504 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -560.895133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048383 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.003 local terms energy: -150.351682 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -555.553757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.755030 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.008 local terms energy: -137.636936 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -45.649 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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -547.841908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.075009 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.267 local terms energy: -141.098622 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -607.535979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110365 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.002 local terms energy: -167.246998 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.194 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: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -604.076177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.076177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472235 (E_RNA) where: Base-Base interactions energy: -441.996 where: short stacking energy: -172.185 Base-Backbone interact. energy: 0.461 local terms energy: -163.271150 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -598.781406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.781406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866452 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.013 local terms energy: -154.948462 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -52.108 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -584.606945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.132248 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.004 local terms energy: -158.238783 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -580.225746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.225746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364798 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -152.631832 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -47.662 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -579.559595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862019 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.025 local terms energy: -157.304521 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -564.388151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683430 (E_RNA) where: Base-Base interactions energy: -406.220 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.001 local terms energy: -158.462727 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.690 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -563.353504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624294 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.004 local terms energy: -146.635520 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -552.783417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078439 (E_RNA) where: Base-Base interactions energy: -413.022 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.001 local terms energy: -140.357675 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -545.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502438 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -154.476 Base-Backbone interact. energy: 0.177 local terms energy: -142.695506 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.141 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -608.147061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.147061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352487 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.000 local terms energy: -167.422872 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -617.796047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.796047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.922485 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.002 local terms energy: -175.190904 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -51.583 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -598.820137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.820137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252095 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.012 local terms energy: -158.395116 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -589.850015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025159 (E_RNA) where: Base-Base interactions energy: -442.448 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.001 local terms energy: -147.576090 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.524 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -588.389688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638504 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.001 local terms energy: -153.617789 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -581.581877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.835531 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.010 local terms energy: -146.345527 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -562.172575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.172575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384027 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.011 local terms energy: -141.279832 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -571.149128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419666 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -152.215897 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -545.606210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.924319 (E_RNA) where: Base-Base interactions energy: -390.936 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.318 local terms energy: -154.670220 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -50.956 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -533.666419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502366 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.001 local terms energy: -138.996496 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -602.082835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348946 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.001 local terms energy: -166.171129 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -601.669123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931493 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.028 local terms energy: -158.842819 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -611.521548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.521548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795409 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.002 local terms energy: -169.918442 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.084 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -580.196647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640461 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.001 local terms energy: -149.506718 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -584.173345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.509302 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.004 local terms energy: -158.819610 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.943 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -574.637678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789192 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.010 local terms energy: -153.991551 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -579.825484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.825484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060573 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.156 local terms energy: -166.441351 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -569.917754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278556 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.004 local terms energy: -145.639001 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -543.920776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.920776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.113373 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -153.306 Base-Backbone interact. energy: 0.369 local terms energy: -134.734277 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -543.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846269 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.015 local terms energy: -142.870361 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -46.226 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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -607.961323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042382 (E_RNA) where: Base-Base interactions energy: -444.564 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.125 local terms energy: -163.353117 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.178 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -608.022148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054258 (E_RNA) where: Base-Base interactions energy: -442.410 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.001 local terms energy: -165.643486 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -592.488255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665780 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.000 local terms energy: -155.074961 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.737 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.640598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.785557 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.001 local terms energy: -154.207986 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.779 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -586.152287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.152287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434950 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.002 local terms energy: -153.289692 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -582.018141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530105 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.591 local terms energy: -147.253559 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -47.543 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -577.735770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.735770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.069232 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.001 local terms energy: -156.065319 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -571.980572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572411 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -162.389 Base-Backbone interact. energy: 4.596 local terms energy: -147.998483 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -46.357 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -562.658205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910928 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.002 local terms energy: -147.409162 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -49.093 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -559.619781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910394 (E_RNA) where: Base-Base interactions energy: -419.504 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.002 local terms energy: -142.161984 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.715272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.715272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903445 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.001 local terms energy: -174.759866 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -605.464721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581512 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -175.232 Base-Backbone interact. energy: -0.018 local terms energy: -163.653413 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -597.018947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.018947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.379636 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.216 local terms energy: -158.932296 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -587.845810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253807 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.001 local terms energy: -151.809824 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.619 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: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -585.919840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178778 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.004 local terms energy: -154.392134 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -586.840841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180785 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -160.530850 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -565.037759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.037759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235177 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.208 local terms energy: -141.782410 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.179 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -542.514621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.514621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.094873 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.214 local terms energy: -142.921176 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -559.092874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.407515 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.011 local terms energy: -146.541436 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.666 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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -551.864165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.864165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.227299 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -158.227 Base-Backbone interact. energy: 0.161 local terms energy: -139.886934 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -610.122811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.295426 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -169.835785 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -607.130841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289024 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.000 local terms energy: -160.347451 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.454 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: 402 Temperature: 1.000000 Total energy: -605.244815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.244815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527698 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.000 local terms energy: -171.128364 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -600.513511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.513511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.590615 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.002 local terms energy: -161.192312 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.018 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -586.224136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035126 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.001 local terms energy: -159.597630 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.627 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -587.308907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907232 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.000 local terms energy: -155.430775 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -48.900 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -569.968240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091369 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.002 local terms energy: -152.080940 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.687 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -570.340803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.011369 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.001 local terms energy: -151.449081 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -49.662 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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -556.687615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.847185 (E_RNA) where: Base-Base interactions energy: -412.411 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.006 local terms energy: -144.430793 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -535.887883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.559873 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.051 local terms energy: -141.098421 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.672 (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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -611.537845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.537845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738887 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.159 local terms energy: -172.755512 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -603.286440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319721 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.001 local terms energy: -166.157936 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.342 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: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -595.434925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624434 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.003 local terms energy: -163.288991 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.057 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -599.171265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537330 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.002 local terms energy: -161.128019 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -602.954485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442364 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.211 local terms energy: -168.285694 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -575.619816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688251 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.003 local terms energy: -147.268941 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -584.089324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434316 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.007 local terms energy: -153.513843 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -574.318005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.318005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.501944 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.001 local terms energy: -136.962698 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.852 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -554.128272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622210 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.447 local terms energy: -141.450374 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -534.220073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.220073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.533521 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.009 local terms energy: -148.790323 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -613.657954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.657954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788580 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.074 local terms energy: -169.728208 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.754 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: 404 Temperature: 0.950000 Total energy: -610.254477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.254477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.507095 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.014 local terms energy: -169.535521 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -50.333 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: 404 Temperature: 1.000000 Total energy: -599.988862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236543 (E_RNA) where: Base-Base interactions energy: -444.618 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.004 local terms energy: -155.614258 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -594.626816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950433 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.000 local terms energy: -160.742839 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -590.195615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406457 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.001 local terms energy: -152.398229 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.545 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -587.165717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461142 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.002 local terms energy: -154.949936 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -569.679055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.812344 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.282 local terms energy: -136.650054 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -557.157617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783214 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.005 local terms energy: -138.141255 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -550.632874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.632874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.054900 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.120 local terms energy: -142.804687 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -545.861363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.537218 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.006 local terms energy: -139.780928 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.954724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.954724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.200638 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.002 local terms energy: -164.055322 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -601.279963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.279963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448809 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.590 local terms energy: -161.216068 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -593.928022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294029 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.632 local terms energy: -152.886998 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -593.303407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760975 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.001 local terms energy: -158.943414 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -589.561770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966505 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.001 local terms energy: -158.835043 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -580.623542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.730886 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.001 local terms energy: -156.682115 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -563.182667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.182667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293105 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.280 local terms energy: -143.031269 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -557.154020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527044 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.048 local terms energy: -150.771279 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.795 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: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -567.546491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.774965 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.197 local terms energy: -147.872121 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.381 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -546.315449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.672610 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.075 local terms energy: -143.121767 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -49.828 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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -608.994721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.994721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.150272 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.001 local terms energy: -165.242453 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -610.309531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.309531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.507518 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.001 local terms energy: -164.344897 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.854 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -595.673140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.692339 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.001 local terms energy: -158.803471 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -50.698 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -588.408697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.408697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653404 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -157.297070 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.746 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: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -601.859706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.876621 (E_RNA) where: Base-Base interactions energy: -447.705 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.043 local terms energy: -154.128473 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -575.524003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.524003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665491 (E_RNA) where: Base-Base interactions energy: -429.269 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.001 local terms energy: -146.395666 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -570.172343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610634 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.004 local terms energy: -145.423164 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -567.634932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.634932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111450 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.003 local terms energy: -142.679681 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -559.246513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417673 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.050 local terms energy: -146.340979 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.450 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -550.800839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.739397 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.003 local terms energy: -143.160127 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.939 (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: 407 Temperature: 0.900000 Total energy: -611.964107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.183380 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.002 local terms energy: -168.387476 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -595.010112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082544 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.001 local terms energy: -159.425350 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -610.337980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.501550 (E_RNA) where: Base-Base interactions energy: -444.291 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.004 local terms energy: -166.206079 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -595.325852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.325852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506353 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.009 local terms energy: -164.222174 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.893 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.959915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082523 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.005 local terms energy: -155.323250 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.682 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -567.219688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492500 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.000 local terms energy: -143.299356 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -581.983048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175871 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -152.727382 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.776 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -555.756403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.199663 (E_RNA) where: Base-Base interactions energy: -410.355 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.009 local terms energy: -145.835698 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -566.767923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273409 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.002 local terms energy: -158.980349 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -541.062768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.062768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585916 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.002 local terms energy: -144.383565 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -47.857 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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -604.994597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.000253 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.013 local terms energy: -164.035798 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -602.093420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.093420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.322631 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.156 local terms energy: -158.648534 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -593.457528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812320 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.002 local terms energy: -157.517224 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.610 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -586.329160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.329160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.753716 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.632 local terms energy: -154.596600 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -580.173542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141204 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.171 local terms energy: -143.847353 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -577.586522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789484 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.159 local terms energy: -151.155613 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.905 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -568.115221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.115221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637123 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.003 local terms energy: -154.906130 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -560.163816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353597 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.002 local terms energy: -143.554199 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.650 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -564.347218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.347218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.589900 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -137.314675 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -48.442 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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -565.507866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.507866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834718 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.006 local terms energy: -144.295068 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -603.892328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984455 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.006 local terms energy: -159.854598 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.838 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -606.095076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276944 (E_RNA) where: Base-Base interactions energy: -448.068 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.001 local terms energy: -158.207929 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -597.060317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.155614 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.002 local terms energy: -159.287872 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -51.550 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: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.743066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080995 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.001 local terms energy: -155.303328 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.096 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: 409 Temperature: 1.100000 Total energy: -590.656394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901628 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.005 local terms energy: -156.524027 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -583.036169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189367 (E_RNA) where: Base-Base interactions energy: -421.976 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.047 local terms energy: -161.166726 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -572.376937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.832868 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.001 local terms energy: -150.785984 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -557.133236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625844 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.001 local terms energy: -138.267373 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -45.308 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: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -562.135388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380053 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.001 local terms energy: -150.566229 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -543.612324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107938 (E_RNA) where: Base-Base interactions energy: -405.229 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.220 local terms energy: -138.658903 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -45.591 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: 410 Temperature: 0.900000 Total energy: -607.345370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.652877 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.000 local terms energy: -163.450896 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -596.451188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.642648 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.001 local terms energy: -165.590854 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -590.887180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238141 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.010 local terms energy: -153.971847 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.784 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -589.382458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869185 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.280 local terms energy: -161.204204 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -590.216679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.216679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.715567 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.082 local terms energy: -152.343022 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.617 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -575.303137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.303137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623939 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -159.194 Base-Backbone interact. energy: 0.124 local terms energy: -157.792537 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -566.617476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804959 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.014 local terms energy: -148.607335 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.837 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -559.211765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908437 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.014 local terms energy: -149.055747 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -49.554 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -552.530796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.879514 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.486 local terms energy: -139.877019 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -552.543096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873856 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.002 local terms energy: -144.815029 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -612.739609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138587 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -177.972 Base-Backbone interact. energy: -0.002 local terms energy: -170.740768 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.073 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -601.245845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836870 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.002 local terms energy: -165.508517 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.561 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -592.990372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487912 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.124 local terms energy: -161.862067 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -591.508503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054997 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.576 local terms energy: -162.487934 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -576.158504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222773 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.027 local terms energy: -150.085407 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -578.065609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.065609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.673019 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -156.201540 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.370 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -571.953525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107096 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.003 local terms energy: -165.580847 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.249 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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -568.677339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.677339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738325 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.001 local terms energy: -153.477004 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -554.759065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.759065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.359619 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.010 local terms energy: -153.361696 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -49.517 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -561.413548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708022 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.002 local terms energy: -143.431302 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -610.516990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.648666 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.003 local terms energy: -166.422004 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.669 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -603.974387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.974387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.501582 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.238 local terms energy: -168.685129 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -602.141180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302679 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.002 local terms energy: -161.532594 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -51.418 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: 412 Temperature: 1.050000 Total energy: -593.747781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.747781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985421 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.005 local terms energy: -152.378964 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -51.324 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -590.833082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.833082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057752 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.012 local terms energy: -164.816821 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -52.189 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -575.673262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.673262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702729 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.014 local terms energy: -149.227541 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.789 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -574.943909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209975 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.280 local terms energy: -145.065627 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -564.089774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798720 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.001 local terms energy: -146.777897 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -558.052622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.570370 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.281 local terms energy: -144.028749 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -544.063411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.063411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.675822 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.003 local terms energy: -137.490613 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.931450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.931450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.219481 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -169.486462 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -604.320506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.320506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738708 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -173.631 Base-Backbone interact. energy: 0.478 local terms energy: -163.697772 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -605.472105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.472105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699312 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.000 local terms energy: -166.551878 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.331 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: 413 Temperature: 1.050000 Total energy: -588.305514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.305514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542970 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.046 local terms energy: -160.351772 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.630 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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -588.253930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559493 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.003 local terms energy: -154.878722 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -581.191203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.191203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351682 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.042 local terms energy: -157.114792 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -557.591897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748922 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.093 local terms energy: -145.472086 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.206 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: 413 Temperature: 1.250000 Total energy: -571.668541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.668541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171132 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.003 local terms energy: -155.020819 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.815 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: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -557.974220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401681 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.002 local terms energy: -146.742298 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -551.510402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885367 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.158 local terms energy: -148.590937 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -605.883178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.095964 (E_RNA) where: Base-Base interactions energy: -442.003 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -164.091478 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.651 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -609.577563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.577563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765594 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.002 local terms energy: -169.324248 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -51.306 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -592.379678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478530 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.012 local terms energy: -159.322268 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -596.675621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791422 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.001 local terms energy: -169.404210 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -581.067178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215866 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.000 local terms energy: -152.837125 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.436298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856560 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.003 local terms energy: -145.428464 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -566.572879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.572879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332211 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.003 local terms energy: -145.958206 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -569.373150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.771259 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.021 local terms energy: -147.591819 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -49.965 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -566.027422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.027422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414755 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.026 local terms energy: -147.742930 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -553.619468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854605 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.001 local terms energy: -144.174896 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.183 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -602.574675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.574675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924584 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.001 local terms energy: -159.793040 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -599.602129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764766 (E_RNA) where: Base-Base interactions energy: -438.108 where: short stacking energy: -174.010 Base-Backbone interact. energy: -0.012 local terms energy: -161.645038 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -51.071 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -600.306102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.306102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440546 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.242 local terms energy: -159.342139 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -592.201946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553916 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.001 local terms energy: -158.155549 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -580.978957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167763 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.591 local terms energy: -161.223912 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -578.743536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963058 (E_RNA) where: Base-Base interactions energy: -417.942 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -161.020542 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -566.926808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.154799 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.000 local terms energy: -143.694151 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -564.900306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.900306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347998 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.026 local terms energy: -151.753904 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.060 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: 415 Temperature: 1.300000 Total energy: -561.011676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.011676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138293 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.007 local terms energy: -147.813807 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -567.560671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767844 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -154.758 Base-Backbone interact. energy: 1.476 local terms energy: -155.642987 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -605.228399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.305782 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.280 local terms energy: -163.157345 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -594.763499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.763499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941566 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.006 local terms energy: -153.814363 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -49.659 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -603.741230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.741230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150931 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.000 local terms energy: -165.926845 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -597.087813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267861 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -168.377 Base-Backbone interact. energy: 0.353 local terms energy: -158.913579 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.382 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -590.983283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.323570 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.003 local terms energy: -154.734220 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -577.516938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.516938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.670961 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.002 local terms energy: -150.465557 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -574.643508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822496 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.005 local terms energy: -153.950644 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.367 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -559.092830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196184 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.001 local terms energy: -142.111124 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -550.265021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.531230 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.005 local terms energy: -142.535777 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.851 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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -550.305174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363107 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.032 local terms energy: -139.431255 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -47.448 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -618.772542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.772542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.970766 (E_RNA) where: Base-Base interactions energy: -443.034 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.000 local terms energy: -175.936498 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -52.346 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -607.295830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.295830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670929 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.002 local terms energy: -166.063894 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -597.582528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660411 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.005 local terms energy: -158.196022 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.689 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: 417 Temperature: 1.050000 Total energy: -586.142732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.656272 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.288 local terms energy: -157.262945 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -582.921127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353393 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -168.542 Base-Backbone interact. energy: 0.566 local terms energy: -156.423213 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.071 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -567.457320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903824 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.023 local terms energy: -143.158366 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.097 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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -576.347966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959717 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -158.060 Base-Backbone interact. energy: 1.642 local terms energy: -156.330276 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -568.403910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.923518 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.011 local terms energy: -144.571205 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.051 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -560.571945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068337 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.012 local terms energy: -141.563048 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -545.455522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760901 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.001 local terms energy: -147.363686 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -612.725492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.725492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.863925 (E_RNA) where: Base-Base interactions energy: -450.280 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.001 local terms energy: -162.583588 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -606.542667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.542667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739034 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.001 local terms energy: -162.341205 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -51.254 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: 418 Temperature: 1.000000 Total energy: -601.817926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.967137 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.000 local terms energy: -166.559808 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -51.006 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -583.019431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.019431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676710 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.001 local terms energy: -158.664286 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -581.240896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313757 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.030 local terms energy: -152.395695 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -580.298610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476619 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.001 local terms energy: -160.066847 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -579.625424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709983 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.006 local terms energy: -145.388684 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -571.499431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960775 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.001 local terms energy: -147.072269 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.215 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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -564.630482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.630482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176057 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.000 local terms energy: -148.482146 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -46.612 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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -543.014040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.014040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.462974 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -150.725 Base-Backbone interact. energy: 0.131 local terms energy: -139.019461 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -613.400503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.400503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.564784 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.043 local terms energy: -171.223827 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -52.673 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -607.547489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.547489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707115 (E_RNA) where: Base-Base interactions energy: -447.095 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.001 local terms energy: -160.611093 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.694 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -608.553349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.553349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.925689 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.122 local terms energy: -174.092228 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -587.192789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453919 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.015 local terms energy: -161.703177 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -588.957403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013878 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.003 local terms energy: -149.921800 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -46.748 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: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -573.319165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.845717 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.001 local terms energy: -149.879179 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -570.393160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681336 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.041 local terms energy: -145.902394 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -562.087486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269110 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.004 local terms energy: -146.947406 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -553.796929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.796929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298468 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.003 local terms energy: -143.476502 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -540.924360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.924360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318670 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.126 local terms energy: -143.094092 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 1.394 (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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -608.168854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355212 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.042 local terms energy: -164.241373 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -595.556298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.556298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.601938 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.002 local terms energy: -150.217298 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 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: -601.967752 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.000 local terms energy: -166.618421 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -51.106 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -584.822263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881760 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.013 local terms energy: -152.001107 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -581.928131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.928131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053420 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.001 local terms energy: -150.238239 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.531 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: 420 Temperature: 1.150000 Total energy: -579.675784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787154 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.240 local terms energy: -149.309364 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -46.689 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: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -578.396217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.798698 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.002 local terms energy: -148.355565 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -47.542 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -562.398064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608173 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.007 local terms energy: -147.144079 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -48.982 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: 420 Temperature: 1.300000 Total energy: -547.208002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.208002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624085 (E_RNA) where: Base-Base interactions energy: -409.854 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.010 local terms energy: -139.330855 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -543.320591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.747815 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.005 local terms energy: -131.773697 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.427 (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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.628012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.628012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671690 (E_RNA) where: Base-Base interactions energy: -451.384 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.001 local terms energy: -160.287393 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -613.102512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.102512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.425332 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.001 local terms energy: -171.184981 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -595.825561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913233 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.005 local terms energy: -157.873306 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -47.641 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -594.930613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.662541 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.041 local terms energy: -165.850272 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -578.485853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.485853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617279 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -161.088 Base-Backbone interact. energy: 3.364 local terms energy: -151.666767 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -48.439 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: 421 Temperature: 1.150000 Total energy: -581.580020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616129 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.240 local terms energy: -156.276772 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -571.451695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655468 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.000 local terms energy: -148.801051 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -569.538163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.912196 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.022 local terms energy: -149.725590 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -49.369 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -547.582048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.582048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061672 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.043 local terms energy: -139.116955 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -554.587661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488312 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.004 local terms energy: -151.705306 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -610.135180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.135180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.286931 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.156 local terms energy: -166.786654 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -598.735550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.735550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989791 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.003 local terms energy: -151.624006 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.185 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -594.913642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.913642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.166562 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.000 local terms energy: -163.942283 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -50.624 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: 422 Temperature: 1.050000 Total energy: -592.992827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165137 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.002 local terms energy: -153.296921 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -584.411296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.411296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.511126 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.027 local terms energy: -157.356714 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -578.725228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100214 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -162.790 Base-Backbone interact. energy: 0.344 local terms energy: -153.955179 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.427 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -576.428730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.428730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544790 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.003 local terms energy: -147.982367 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.432 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -563.471429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727626 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.172 local terms energy: -138.246000 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.409 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -552.015953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.015953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087470 (E_RNA) where: Base-Base interactions energy: -408.440 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.003 local terms energy: -145.961236 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -557.592308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022946 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.006 local terms energy: -148.297164 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -611.540029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.540029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.609413 (E_RNA) where: Base-Base interactions energy: -446.148 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.003 local terms energy: -165.458896 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -607.174694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.443925 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.000 local terms energy: -170.051788 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -601.114897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.179909 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.001 local terms energy: -165.027159 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -49.072 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -594.472721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.559214 (E_RNA) where: Base-Base interactions energy: -435.495 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.006 local terms energy: -159.057852 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -578.667970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290153 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.293 local terms energy: -154.723418 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -47.987 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -582.200421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.200421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480601 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.001 local terms energy: -153.531802 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -582.050155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276012 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.005 local terms energy: -158.363207 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.443 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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -566.632088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841954 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.002 local terms energy: -137.564789 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -561.896744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.896744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722453 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.001 local terms energy: -145.716362 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -565.682451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.619447 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.280 local terms energy: -145.931452 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -606.197254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.197254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381877 (E_RNA) where: Base-Base interactions energy: -446.000 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.381246 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -600.843880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919319 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.002 local terms energy: -153.748316 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.636576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216290 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.122 local terms energy: -161.999840 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -584.939677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451392 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.003 local terms energy: -150.017429 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -46.325 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -569.469540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.469540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899459 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.002 local terms energy: -144.616718 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -576.879508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.960532 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.015 local terms energy: -157.698055 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.687 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -564.805681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095238 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.291 local terms energy: -156.544617 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -46.468 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: 424 Temperature: 1.250000 Total energy: -567.160004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699044 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.001 local terms energy: -143.705404 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -567.092967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.677681 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.041 local terms energy: -146.526075 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -554.613510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.613510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052521 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.157 local terms energy: -139.825684 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.338172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.338172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450797 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.041 local terms energy: -169.764591 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -602.095282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.194319 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.001 local terms energy: -153.923422 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.946 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: 425 Temperature: 1.000000 Total energy: -598.724024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889470 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.124 local terms energy: -162.666835 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -52.356 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -589.879317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.879317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031837 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.061 local terms energy: -153.035314 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -569.113416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.436122 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.000 local terms energy: -152.410894 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -574.833520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.833520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002982 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.001 local terms energy: -144.342309 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.786 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: 425 Temperature: 1.200000 Total energy: -572.191252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.191252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076026 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.014 local terms energy: -158.588171 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -571.589764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.761099 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.001 local terms energy: -147.671774 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -562.085817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686686 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.001 local terms energy: -148.117886 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.072 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -558.569815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835820 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.021 local terms energy: -149.383271 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.444 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: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -608.097013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.097013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459147 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.280 local terms energy: -165.908431 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -604.099045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.363220 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.001 local terms energy: -161.570905 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.876 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -598.742983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.085566 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.001 local terms energy: -160.948856 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -572.230169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603996 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.062 local terms energy: -150.258519 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -579.150250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512558 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.918 local terms energy: -148.049309 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -572.679966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.046477 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -141.231761 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -577.447205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.447205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219949 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.001 local terms energy: -154.438358 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.071 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -566.867841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672705 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -133.006228 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -49.959 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -558.046685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531666 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.001 local terms energy: -143.872045 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -536.268964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.268964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690070 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.422 local terms energy: -134.122065 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -616.655651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.655651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.773153 (E_RNA) where: Base-Base interactions energy: -446.537 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.002 local terms energy: -170.233778 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585669 (E_RNA) where: Base-Base interactions energy: -450.137 where: short stacking energy: -174.563 Base-Backbone interact. energy: -0.001 local terms energy: -153.447239 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276054 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.001 local terms energy: -162.618028 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -578.395117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516244 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.002 local terms energy: -144.107047 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -576.821731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076752 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.011 local terms energy: -151.653129 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -571.486329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107432 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -165.918 Base-Backbone interact. energy: 0.190 local terms energy: -149.442484 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -571.330349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890002 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.294 local terms energy: -146.644290 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -565.516373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.796803 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.000 local terms energy: -142.236685 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -557.283425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709864 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.002 local terms energy: -144.891365 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -549.758480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.758480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050287 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.281 local terms energy: -124.649229 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -49.118 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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -606.664443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915532 (E_RNA) where: Base-Base interactions energy: -446.884 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.003 local terms energy: -160.028737 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -602.214721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356606 (E_RNA) where: Base-Base interactions energy: -445.945 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.001 local terms energy: -156.410884 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -586.999441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.050600 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.006 local terms energy: -159.798798 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -584.636257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.727641 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.007 local terms energy: -154.549998 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.750 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -587.057471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441273 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.004 local terms energy: -157.968392 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -580.668035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963757 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.470 local terms energy: -147.225404 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -577.456552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298267 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.042 local terms energy: -160.147496 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -52.088 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: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -555.875384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.217246 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.011 local terms energy: -144.029129 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -560.465697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694661 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.011 local terms energy: -136.159987 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -551.519628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.519628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352617 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.130 local terms energy: -143.606231 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.197412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.197412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259996 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.042 local terms energy: -162.062630 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -602.010841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257201 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.001 local terms energy: -158.432428 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -595.141469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.141469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444623 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.001 local terms energy: -162.110696 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -589.014901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291734 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.001 local terms energy: -165.329135 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -586.607659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695989 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.002 local terms energy: -155.429532 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.263 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -578.817079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186915 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.002 local terms energy: -148.896016 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.731 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -565.760846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095043 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.004 local terms energy: -147.081762 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -561.999227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.999227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156386 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.003 local terms energy: -141.086086 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -549.215245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.014244 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.246 local terms energy: -124.931779 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -47.714 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -553.300946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.300946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695490 (E_RNA) where: Base-Base interactions energy: -408.928 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.004 local terms energy: -145.245289 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -610.945576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.945576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.136138 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.001 local terms energy: -162.175182 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.266 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: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -601.928756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249216 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.094 local terms energy: -163.966215 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -591.280289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704304 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.003 local terms energy: -153.488288 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.269 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -582.583591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.583591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931637 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.002 local terms energy: -160.595967 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -589.754437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217199 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.007 local terms energy: -164.587761 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -560.982706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.533281 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.059 local terms energy: -139.328804 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -567.742119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.992607 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.004 local terms energy: -148.503451 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.999 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -554.176772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.176772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.400617 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.002 local terms energy: -134.107856 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -47.427 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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -559.130699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.130699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381426 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.243 local terms energy: -143.884116 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -557.442093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.442093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.588632 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.002 local terms energy: -141.835707 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -617.321069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.321069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.433053 (E_RNA) where: Base-Base interactions energy: -450.737 where: short stacking energy: -178.968 Base-Backbone interact. energy: -0.000 local terms energy: -166.695350 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.198 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: 431 Temperature: 0.950000 Total energy: -602.391783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537040 (E_RNA) where: Base-Base interactions energy: -444.655 where: short stacking energy: -176.953 Base-Backbone interact. energy: -0.002 local terms energy: -157.880344 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.355773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600615 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.259 local terms energy: -162.264014 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -591.483599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749866 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.014 local terms energy: -150.705951 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -585.577317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698328 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.175 local terms energy: -155.259791 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -579.258202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458360 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.306 local terms energy: -148.951826 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.772 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -574.350152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.552470 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.001 local terms energy: -139.356471 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -48.372 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: 431 Temperature: 1.250000 Total energy: -557.147381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313063 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.000 local terms energy: -142.191530 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.269 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -536.872922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.323154 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.044 local terms energy: -134.623213 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -45.769 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -555.524738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.729508 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.002 local terms energy: -135.008941 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -45.703 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -608.189075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224441 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.000 local terms energy: -163.097443 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -605.634297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835216 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.012 local terms energy: -167.001853 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.861700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993432 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.158 local terms energy: -161.602379 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -576.605518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076556 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.004 local terms energy: -154.669811 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.988 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -588.207565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.273859 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.006 local terms energy: -150.523557 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.454 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: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -581.552997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.870188 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.003 local terms energy: -159.403789 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -569.187891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.187891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818622 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.001 local terms energy: -146.020987 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -571.940877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242995 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.001 local terms energy: -152.924800 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -52.475 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -566.711010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237436 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -149.083800 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -531.602273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.571728 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.000 local terms energy: -145.141660 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.057 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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -619.012777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.012777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.200584 (E_RNA) where: Base-Base interactions energy: -454.966 where: short stacking energy: -176.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.735145 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.949314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186021 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.083 local terms energy: -167.283114 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -591.331989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495690 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.002 local terms energy: -158.086440 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -589.154551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330279 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.001 local terms energy: -157.391831 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.791 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -580.510264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.510264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654694 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.250 local terms energy: -152.204178 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -47.735 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -590.022265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.022265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167968 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.002 local terms energy: -160.927075 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -566.424685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620822 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.001 local terms energy: -144.859550 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -567.812275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903467 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.001 local terms energy: -145.276345 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -49.976 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -566.234723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.234723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263621 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.588 local terms energy: -156.203920 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 1.029 (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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -548.996029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.996029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733510 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.241 local terms energy: -143.411478 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -49.722 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -613.275153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.275153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.482933 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -176.570 Base-Backbone interact. energy: -0.212 local terms energy: -168.035762 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -605.561702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.561702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435909 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.239 local terms energy: -164.137293 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -53.238 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -602.135997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.135997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173033 (E_RNA) where: Base-Base interactions energy: -444.238 where: short stacking energy: -174.734 Base-Backbone interact. energy: -0.002 local terms energy: -157.932966 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -604.512390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.512390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.596759 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.001 local terms energy: -162.151075 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -586.599711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988387 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.035 local terms energy: -160.171021 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.897 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -554.578623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.578623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786230 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.003 local terms energy: -131.178961 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -580.964472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.964472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052644 (E_RNA) where: Base-Base interactions energy: -425.649 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.005 local terms energy: -155.398359 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.569 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -564.959706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.252389 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.043 local terms energy: -144.061405 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -557.416127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652278 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.002 local terms energy: -145.037783 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -562.949707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.949707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240447 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.010 local terms energy: -148.889884 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.097 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.900175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.900175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936259 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -164.817771 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.591 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.293320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.293320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.666975 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.044 local terms energy: -172.040055 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -599.318033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461110 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.002 local terms energy: -160.995034 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -601.370800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.370800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635575 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -174.429 Base-Backbone interact. energy: -0.005 local terms energy: -158.410439 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -52.445 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: 435 Temperature: 1.100000 Total energy: -584.663882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.372091 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.036 local terms energy: -166.252072 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -51.018 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -590.414209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430922 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.379858 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -558.176598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.176598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.790449 (E_RNA) where: Base-Base interactions energy: -411.630 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.041 local terms energy: -147.119077 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -575.248954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337283 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.588 local terms energy: -156.983371 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -544.584190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.584190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682727 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -151.188 Base-Backbone interact. energy: -1.087 local terms energy: -139.252564 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -551.503120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952467 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.396 local terms energy: -140.364009 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -47.584 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: 436 Temperature: 0.900000 Total energy: -611.323843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.323843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.440897 (E_RNA) where: Base-Base interactions energy: -451.730 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.042 local terms energy: -159.669429 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.244 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -606.273640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662024 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.000 local terms energy: -165.954164 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -601.931916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179202 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.001 local terms energy: -167.682952 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.758 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -591.756281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850434 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -152.382843 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.417 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: 436 Temperature: 1.100000 Total energy: -583.818874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986545 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.001 local terms energy: -156.362865 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -575.695193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912410 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.039 local terms energy: -153.263536 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.932 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: 436 Temperature: 1.200000 Total energy: -580.739197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227051 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.001 local terms energy: -147.431889 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -568.416482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.416482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649870 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.002 local terms energy: -150.946891 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.167 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: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -557.235125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.235125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640966 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.024 local terms energy: -140.002996 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -47.783 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: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -545.317882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.670720 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.002 local terms energy: -140.840883 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -47.622 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -614.260823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.260823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.447731 (E_RNA) where: Base-Base interactions energy: -448.283 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.003 local terms energy: -166.162407 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -52.874 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -611.388936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.388936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.504970 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.002 local terms energy: -168.307106 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -599.539655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678605 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.290 local terms energy: -160.272949 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -50.479 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: 437 Temperature: 1.050000 Total energy: -595.737038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.878586 (E_RNA) where: Base-Base interactions energy: -436.557 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.320750 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -586.755343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004668 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.002 local terms energy: -152.331822 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.937 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -588.612527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.612527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826931 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.003 local terms energy: -158.414692 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -569.252794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702654 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.011 local terms energy: -150.391841 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.421 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: 437 Temperature: 1.250000 Total energy: -564.039192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.309897 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.002 local terms energy: -133.844984 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -552.824618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.824618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137886 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.179 local terms energy: -141.632372 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -556.809097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.152396 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.001 local terms energy: -134.878679 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -609.157916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.157916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.688102 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.001 local terms energy: -173.524696 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.378 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: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.194468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507873 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.003 local terms energy: -165.817262 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -592.781486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.781486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351275 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.013 local terms energy: -162.664513 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.517 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.616628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903417 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.001 local terms energy: -153.043379 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.834 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: 438 Temperature: 1.100000 Total energy: -581.119189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.119189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.164431 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.003 local terms energy: -144.709380 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.045 (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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -583.961156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.961156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179163 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.005 local terms energy: -156.349075 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.512 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -566.101600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610257 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.158 local terms energy: -143.402848 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.175 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -536.767852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.998896 (E_RNA) where: Base-Base interactions energy: -404.912 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.006 local terms energy: -132.081301 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -46.660 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -550.122076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.122076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.643974 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.003 local terms energy: -133.461672 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.487 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -540.509181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.509181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202638 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.001 local terms energy: -134.452559 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -616.388098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.388098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.587453 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -174.717 Base-Backbone interact. energy: -0.000 local terms energy: -172.186375 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -606.582955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.582955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846768 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.001 local terms energy: -169.703553 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -596.791713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.013957 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.002 local terms energy: -158.133022 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -590.026564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.026564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.192717 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.187098 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -573.118341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498376 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.001 local terms energy: -153.847389 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -575.892410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333897 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.077 local terms energy: -146.934856 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -570.952045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.952045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131553 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.001 local terms energy: -150.282496 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -552.127561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.127561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521945 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.011 local terms energy: -147.952302 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -546.485203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086528 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.027 local terms energy: -148.837625 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -46.398 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -546.369356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.369356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.607163 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.007 local terms energy: -130.442700 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -619.639293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.639293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.731855 (E_RNA) where: Base-Base interactions energy: -454.521 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.000 local terms energy: -165.210335 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -51.726 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: 440 Temperature: 0.950000 Total energy: -599.633472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801517 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.001 local terms energy: -158.497609 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -596.549139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558994 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.000 local terms energy: -163.374321 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.990 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -588.614365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.614365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043804 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.022 local terms energy: -153.971470 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -588.552879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918945 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.000 local terms energy: -147.019358 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -50.444 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: 440 Temperature: 1.150000 Total energy: -570.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677804 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.024 local terms energy: -143.188856 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -565.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893460 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.440 local terms energy: -145.352319 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -563.199962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769183 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.043 local terms energy: -148.735087 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.635 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: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -556.590251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.590251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142223 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.489 local terms energy: -147.042239 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -49.787 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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -543.536549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.536549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.819717 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.001 local terms energy: -135.782072 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.953115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114421 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.412268 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -604.221507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.221507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508296 (E_RNA) where: Base-Base interactions energy: -445.274 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.001 local terms energy: -159.233045 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.878 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: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -587.729123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102121 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.211 local terms energy: -159.776016 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.701174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054659 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.002 local terms energy: -160.235594 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.660 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -586.744927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005074 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.003 local terms energy: -156.989935 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -574.860964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194680 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.005 local terms energy: -156.687377 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.494 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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -574.637924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.763356 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.008 local terms energy: -145.188460 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -559.743052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.743052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070342 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.847 local terms energy: -131.685508 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -561.944675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159125 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.123 local terms energy: -133.192995 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.153 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -562.637406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.637406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787803 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.002 local terms energy: -155.574231 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -50.572 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -613.685044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.685044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.827938 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.001 local terms energy: -172.175208 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -49.875 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: 442 Temperature: 0.950000 Total energy: -602.784315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877832 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.002 local terms energy: -166.727809 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -600.494529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929755 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.578 local terms energy: -162.790549 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -588.451843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669587 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.122 local terms energy: -156.274571 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.196 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: 442 Temperature: 1.100000 Total energy: -582.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109763 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.581 local terms energy: -152.362221 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -575.810220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.810220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366985 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.000 local terms energy: -150.715734 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.990 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -568.159922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590267 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.217 local terms energy: -150.623515 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -46.574 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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -553.304771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.304771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762708 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -160.793 Base-Backbone interact. energy: 0.764 local terms energy: -134.187336 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -568.468178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.555085 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.004 local terms energy: -153.510111 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -48.812 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -555.361304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554106 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.003 local terms energy: -152.941476 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -615.392994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.392994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.455916 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -174.855 Base-Backbone interact. energy: -0.000 local terms energy: -168.643448 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -48.404 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -601.004227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.004227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208128 (E_RNA) where: Base-Base interactions energy: -441.813 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.002 local terms energy: -159.392969 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -599.005121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.005121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193799 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.003 local terms energy: -165.593256 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -590.837550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167351 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.001 local terms energy: -154.765611 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -587.856503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033114 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.042 local terms energy: -151.590374 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -581.535892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761986 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.000 local terms energy: -152.913790 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.256 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: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -571.786712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017748 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.003 local terms energy: -157.905178 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.624 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: 443 Temperature: 1.250000 Total energy: -564.778108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.778108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.208699 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.182 local terms energy: -150.347222 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -562.873930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152621 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.001 local terms energy: -147.446346 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -551.117375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.117375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.616988 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.009 local terms energy: -143.316503 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -607.481616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.784855 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.160 local terms energy: -165.249342 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.717 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -599.929576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.929576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281104 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.289 local terms energy: -155.624422 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -605.236484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485606 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.041 local terms energy: -164.931835 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -601.992019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.031534 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.001 local terms energy: -160.272564 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -48.416 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -589.109551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483609 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.032 local terms energy: -156.128780 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -562.702551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.971102 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.053 local terms energy: -140.823557 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.186 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -574.821832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281922 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.040 local terms energy: -153.336166 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -567.565200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763882 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.044 local terms energy: -150.449607 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -560.785865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977742 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.001 local terms energy: -137.766183 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.441 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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -547.529708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.529708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998661 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.001 local terms energy: -133.142202 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -608.265252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.357503 (E_RNA) where: Base-Base interactions energy: -450.928 where: short stacking energy: -177.888 Base-Backbone interact. energy: -0.001 local terms energy: -157.428676 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.550 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -604.819846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.819846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061647 (E_RNA) where: Base-Base interactions energy: -443.756 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.001 local terms energy: -161.304347 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.567 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -606.635294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.027464 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.000 local terms energy: -172.062794 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -50.055 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -592.170178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296656 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.000 local terms energy: -158.901821 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -47.202 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -585.648003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.899109 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.008 local terms energy: -153.258117 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -570.532367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133450 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.002 local terms energy: -145.324491 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.407 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: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -573.346171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607237 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.002 local terms energy: -142.951753 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -565.441451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.997118 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.002 local terms energy: -161.563921 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -569.432514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.432514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.120450 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.005 local terms energy: -145.286892 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -548.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.430550 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.029 local terms energy: -138.193879 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -604.236428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630077 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.004 local terms energy: -165.449438 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.151704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240877 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.001 local terms energy: -159.005955 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -604.412772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.412772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.736498 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.002 local terms energy: -157.243659 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -593.384705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.384705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641974 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -160.406386 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -574.010667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251066 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.004 local terms energy: -149.065636 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.157 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -580.824555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219006 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.001 local terms energy: -149.344708 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.845 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: 446 Temperature: 1.200000 Total energy: -562.238691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.238691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545514 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.005 local terms energy: -147.107603 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -571.394593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.738517 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.001 local terms energy: -149.079987 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.271 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -561.276540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399451 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.022 local terms energy: -144.341792 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -49.117 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: 446 Temperature: 1.350000 Total energy: -537.296566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525029 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.006 local terms energy: -140.623296 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -50.436 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -609.939945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131594 (E_RNA) where: Base-Base interactions energy: -445.463 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.003 local terms energy: -164.665707 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -604.536306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.536306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.823761 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.001 local terms energy: -168.812737 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -591.609359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.881351 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.669053 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -582.116655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529627 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.000 local terms energy: -153.911638 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -47.130 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -587.900236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068213 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.000 local terms energy: -156.565335 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.938 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -564.983726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186395 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.005 local terms energy: -143.985296 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.608 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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -581.615490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.062164 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.000 local terms energy: -158.556528 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -575.226145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364586 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -159.378 Base-Backbone interact. energy: 1.592 local terms energy: -154.943352 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -544.305516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656998 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -154.144 Base-Backbone interact. energy: 0.169 local terms energy: -141.994300 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -47.089 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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -534.995100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.995100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.167231 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.071 local terms energy: -127.377066 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -610.536383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.536383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.599240 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.493 local terms energy: -165.213216 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.632 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -597.853184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105258 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.002 local terms energy: -160.984167 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -597.629013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.767120 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.000 local terms energy: -162.200089 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -587.171267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397316 (E_RNA) where: Base-Base interactions energy: -430.147 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.249997 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -589.624207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786017 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.010 local terms energy: -154.279975 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -570.949188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.949188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280428 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.003 local terms energy: -147.511697 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -565.671629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793298 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.003 local terms energy: -143.505474 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -47.660 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -561.881894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118443 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -161.408 Base-Backbone interact. energy: 0.166 local terms energy: -149.344285 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -544.687617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.219819 (E_RNA) where: Base-Base interactions energy: -408.345 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.004 local terms energy: -136.870366 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -48.806 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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -548.941954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123089 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.001 local terms energy: -130.703670 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -609.115984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.115984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290364 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.007 local terms energy: -165.916097 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -607.744899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003872 (E_RNA) where: Base-Base interactions energy: -446.773 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.042 local terms energy: -161.188855 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -593.403901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568077 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.001 local terms energy: -154.422734 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -605.164030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.164030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643420 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.002 local terms energy: -169.710970 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -586.240861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558399 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.002 local terms energy: -161.716247 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -571.221105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.221105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.605741 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.043 local terms energy: -148.003983 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -49.055 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: 449 Temperature: 1.200000 Total energy: -568.558197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028728 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.001 local terms energy: -146.290479 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -561.928022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114189 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -159.840 Base-Backbone interact. energy: 2.535 local terms energy: -141.841334 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.474 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -552.133062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249572 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.003 local terms energy: -144.756780 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -547.841156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391545 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.241 local terms energy: -147.507837 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -606.021085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066801 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.002 local terms energy: -158.841759 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.274 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -605.593374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.593374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.754567 (E_RNA) where: Base-Base interactions energy: -444.884 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.123 local terms energy: -160.747126 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -592.876886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.876886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032712 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.001 local terms energy: -152.786922 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.299 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -590.511830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704496 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.041 local terms energy: -158.210413 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.736 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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -576.839164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.839164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965934 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.002 local terms energy: -147.490803 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.808 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -577.853581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181287 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.002 local terms energy: -149.436558 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -559.539323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.539323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.787062 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -157.696 Base-Backbone interact. energy: 0.453 local terms energy: -144.774273 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -555.705974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.908434 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.124 local terms energy: -135.927325 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -553.328398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.328398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.717672 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.004 local terms energy: -140.159186 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -564.907560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.907560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.181913 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.001 local terms energy: -147.503210 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -608.040696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.040696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.148630 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -174.403 Base-Backbone interact. energy: -0.044 local terms energy: -160.324088 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.650 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -609.730340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.730340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.936957 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.134 local terms energy: -163.593397 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -601.220699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.220699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391761 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.002 local terms energy: -160.782114 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.909 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -597.479459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646142 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -159.198619 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -574.190769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.490639 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.041 local terms energy: -150.760849 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -582.195761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.195761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256305 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.042 local terms energy: -146.788600 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.674 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -567.342462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457531 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.012 local terms energy: -148.097238 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -563.361458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.361458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803980 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.003 local terms energy: -144.932495 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -538.504559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.504559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703915 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.008 local terms energy: -133.381389 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -552.364149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648966 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.164 local terms energy: -131.597803 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -47.050 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -614.611866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.611866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.656175 (E_RNA) where: Base-Base interactions energy: -449.917 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.001 local terms energy: -164.738130 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -608.748764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.981039 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.022 local terms energy: -160.270163 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -603.171857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.582015 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.012 local terms energy: -160.439324 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -586.906145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214429 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.005 local terms energy: -160.395025 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -49.914 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -582.959372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158392 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.000 local terms energy: -162.685408 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -52.468 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: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -580.936538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464726 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.003 local terms energy: -151.769198 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -576.418755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.499360 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.036 local terms energy: -154.404378 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.629 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -554.457425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.457425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649882 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -151.231 Base-Backbone interact. energy: 0.038 local terms energy: -144.855407 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -556.097614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904393 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.001 local terms energy: -147.813141 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -540.169944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.169944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.547938 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.005 local terms energy: -141.788577 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -46.093 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: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -597.607505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.758875 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.047 local terms energy: -158.179746 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -49.018 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: 453 Temperature: 0.950000 Total energy: -603.464803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876469 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.001 local terms energy: -159.369576 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -597.234666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.400283 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.041 local terms energy: -156.452846 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -594.804435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027005 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.001 local terms energy: -160.315933 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -51.012 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -587.126008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288695 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.128662 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -581.048315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.048315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428930 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.041 local terms energy: -154.043282 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -562.438022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605481 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.045 local terms energy: -145.536380 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.841 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -573.464722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968157 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.001 local terms energy: -149.185500 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.603 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -554.818399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080828 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.633 local terms energy: -150.120891 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.310 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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -547.570999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327591 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.004 local terms energy: -137.294138 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -603.831868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.831868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088488 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.001 local terms energy: -160.807811 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.472 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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.795217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006917 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.046 local terms energy: -156.337572 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -605.413929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.500571 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.041 local terms energy: -160.776011 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.974 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -593.305114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.576313 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.109 local terms energy: -159.148908 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.669 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -588.595023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812095 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.001 local terms energy: -151.777133 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -592.744435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.271968 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.014 local terms energy: -159.646292 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -574.895524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167103 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.001 local terms energy: -151.604875 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -562.567881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262059 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.006 local terms energy: -148.441295 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -560.101532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736061 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -149.052 Base-Backbone interact. energy: 0.011 local terms energy: -149.712066 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -560.884323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611013 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.002 local terms energy: -147.256490 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -606.597247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.597247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805380 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.002 local terms energy: -164.482079 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.943 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -606.237175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.237175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412778 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.001 local terms energy: -161.862454 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -52.346 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: 455 Temperature: 1.000000 Total energy: -610.495674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.495674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751903 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.156 local terms energy: -169.550312 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -585.549058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.549058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619696 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.003 local terms energy: -155.767528 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -597.520620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.520620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.986413 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.123 local terms energy: -157.718809 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -570.958968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214149 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.242 local terms energy: -140.761123 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -47.518 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: 455 Temperature: 1.200000 Total energy: -567.979143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.506539 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.001 local terms energy: -150.452632 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -565.839084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.126479 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.002 local terms energy: -134.304178 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -550.458330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.458330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103972 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.002 local terms energy: -139.528542 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -548.489536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.489536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.174280 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.026 local terms energy: -148.112139 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -611.171732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.171732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.247610 (E_RNA) where: Base-Base interactions energy: -449.182 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.000 local terms energy: -162.065621 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.010 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -602.864688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.864688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118376 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.003 local terms energy: -163.327621 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -50.562 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: 456 Temperature: 1.000000 Total energy: -594.493027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568803 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.593219 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.954 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -587.521823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671995 (E_RNA) where: Base-Base interactions energy: -421.322 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.000 local terms energy: -166.349402 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -579.137363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748932 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.004 local terms energy: -151.389704 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -579.790640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053767 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.001 local terms energy: -153.928580 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -573.374271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.374271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710357 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -140.735110 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -569.043082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231882 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.000 local terms energy: -147.781943 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -565.204645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491245 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -170.701 Base-Backbone interact. energy: 1.662 local terms energy: -141.687287 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -561.358537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611628 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.000 local terms energy: -147.128824 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -610.517089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764084 (E_RNA) where: Base-Base interactions energy: -446.951 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.001 local terms energy: -163.811422 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.397 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -602.555404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830434 (E_RNA) where: Base-Base interactions energy: -438.745 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.009 local terms energy: -164.076465 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.190 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -601.777055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804320 (E_RNA) where: Base-Base interactions energy: -447.782 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.001 local terms energy: -154.021698 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.829 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -592.534569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706899 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.001 local terms energy: -159.359767 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -585.058860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170825 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.001 local terms energy: -153.746684 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -570.708834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818834 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.002 local terms energy: -147.331027 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.239 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: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -570.719815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.861767 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.025 local terms energy: -146.182783 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -566.378639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847034 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -146.934336 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -556.943854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.943854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441890 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.595 local terms energy: -139.192842 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -563.260128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.260128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484903 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.001 local terms energy: -148.355092 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -49.044 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -609.387040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.387040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.502400 (E_RNA) where: Base-Base interactions energy: -445.459 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.004 local terms energy: -164.038933 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -604.134685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.134685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.470777 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -178.062 Base-Backbone interact. energy: -0.000 local terms energy: -165.024692 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -607.498053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595034 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.042 local terms energy: -160.203575 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.494 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: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -591.401097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.401097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883350 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.002 local terms energy: -153.509670 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -586.862641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.021253 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.002 local terms energy: -153.527520 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -574.846836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.181286 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -149.705364 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -49.126 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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -574.554002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783046 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.002 local terms energy: -146.690094 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -565.987300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.563279 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.018 local terms energy: -142.449900 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -560.824757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.824757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.731823 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.607 local terms energy: -152.589258 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -554.006813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.006813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.339563 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.003 local terms energy: -140.238304 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -613.344874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.344874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.431370 (E_RNA) where: Base-Base interactions energy: -451.162 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.000 local terms energy: -162.269184 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.372 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: 459 Temperature: 0.950000 Total energy: -595.949773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283253 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.123 local terms energy: -154.010034 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -607.620948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.620948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.868797 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.041 local terms energy: -168.889036 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -595.639554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924344 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.000 local terms energy: -162.568971 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -50.492 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -585.615613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810033 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.002 local terms energy: -159.028610 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.301 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -582.474030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765797 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.003 local terms energy: -154.839248 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -52.150 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: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -569.266474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438573 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.258 local terms energy: -151.738046 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -563.779313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024320 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.007 local terms energy: -142.936031 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -47.686 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -556.349435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.349435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.199274 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -154.075 Base-Backbone interact. energy: 0.685 local terms energy: -143.381391 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -540.134108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822411 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.038 local terms energy: -140.959424 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -621.774002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.774002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.222935 (E_RNA) where: Base-Base interactions energy: -455.026 where: short stacking energy: -177.703 Base-Backbone interact. energy: -0.001 local terms energy: -167.196193 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -612.955150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.955150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067602 (E_RNA) where: Base-Base interactions energy: -451.709 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.004 local terms energy: -161.354750 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.000 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -591.884860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086589 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.003 local terms energy: -160.707516 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.958 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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -588.988247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.280708 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.041 local terms energy: -156.385850 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -585.764411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.292784 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.043 local terms energy: -156.174611 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -587.062255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342927 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.001 local terms energy: -156.372215 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -573.387085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012664 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.686704 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -566.155782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667209 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.001 local terms energy: -147.098845 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -555.895177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262715 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.004 local terms energy: -138.718006 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -543.538808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.538808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089781 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.012 local terms energy: -146.410229 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -606.826966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.826966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.244116 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.003 local terms energy: -165.464340 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -51.910 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -595.702553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.969496 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.003 local terms energy: -160.996955 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.298 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -605.499623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.678634 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.001 local terms energy: -167.863572 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -585.975340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.595126 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.002 local terms energy: -159.427118 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -583.532604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730651 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.126 local terms energy: -145.931962 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.673 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -584.703319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274260 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -167.302 Base-Backbone interact. energy: 0.089 local terms energy: -155.310167 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.256 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -573.193745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.193745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.530507 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.489 local terms energy: -145.631563 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -47.337 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: 461 Temperature: 1.250000 Total energy: -572.615837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.615837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809209 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.002 local terms energy: -150.640244 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -565.805453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097092 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.003 local terms energy: -148.263544 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -546.412813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.203382 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.042 local terms energy: -136.434458 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.285037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.706131 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.041 local terms energy: -163.092405 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.807 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -601.350335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.350335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457905 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.000 local terms energy: -167.665430 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -591.845818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.845818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005587 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.004 local terms energy: -157.082001 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -49.457 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -594.635851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037331 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.001 local terms energy: -155.008302 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -588.861225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344786 (E_RNA) where: Base-Base interactions energy: -431.585 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.241 local terms energy: -157.518327 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -569.390227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643346 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.000 local terms energy: -153.219737 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -570.559209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915188 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.411 local terms energy: -159.404722 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -560.921401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373480 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.009 local terms energy: -140.749318 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -562.382442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.562837 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.088 local terms energy: -147.430506 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -544.025135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242382 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.004 local terms energy: -137.417470 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -603.494998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809512 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.053 local terms energy: -163.242189 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -52.363 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.332751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714098 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.000 local terms energy: -158.186438 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -594.486182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717318 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.198 local terms energy: -154.487744 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -593.364723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460550 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.002 local terms energy: -164.741176 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -584.206128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.206128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331635 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.001 local terms energy: -153.788450 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.124 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -572.260084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583868 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.000 local terms energy: -148.489983 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -568.236870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345485 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.001 local terms energy: -150.273972 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -560.793698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.172849 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.163 local terms energy: -147.701467 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -555.713961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.713961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203692 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.003 local terms energy: -153.974433 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -47.855 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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -543.857888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.857888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.128515 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.003 local terms energy: -136.145746 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -610.022749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.022749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187911 (E_RNA) where: Base-Base interactions energy: -442.009 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.000 local terms energy: -168.178917 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -595.749159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791364 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.002 local terms energy: -166.954666 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -598.175155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241036 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.001 local terms energy: -163.171814 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -586.651881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696758 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.002 local terms energy: -160.098083 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -591.179522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.179522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230758 (E_RNA) where: Base-Base interactions energy: -436.105 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.002 local terms energy: -155.124112 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -566.225517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.225517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425352 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.001 local terms energy: -142.836498 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -570.738991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227234 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.124 local terms energy: -150.000220 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -562.286895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717348 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.001 local terms energy: -138.067381 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.700 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -574.769597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.769597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290307 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.002 local terms energy: -154.839796 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -52.229 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: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -534.282931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.282931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.744981 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.003 local terms energy: -135.263221 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -605.618111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831091 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.575 local terms energy: -168.090786 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -607.467255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533030 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.001 local terms energy: -165.692261 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -597.583122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715694 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.000 local terms energy: -158.039929 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.373 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -591.545093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747563 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.015 local terms energy: -157.019493 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -584.440389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.699742 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -153.088509 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -571.821852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.062608 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.002 local terms energy: -152.557683 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -578.036268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558376 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.005 local terms energy: -153.328966 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -563.756961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.883263 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.010 local terms energy: -151.057150 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -558.567355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.567355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943761 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.000 local terms energy: -151.198858 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -547.612823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.612823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025675 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.008 local terms energy: -146.878029 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -47.025 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -607.201568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309223 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.000 local terms energy: -158.947887 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -52.166 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -602.166673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696481 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.159 local terms energy: -162.273242 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.093 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -596.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554605 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.569 local terms energy: -155.630522 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -585.945253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450675 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.253 local terms energy: -155.111564 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.769 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: 466 Temperature: 1.100000 Total energy: -584.796251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.796251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.058671 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.002 local terms energy: -152.382046 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -585.655834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044023 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.212 local terms energy: -155.256607 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -583.405642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541876 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.025 local terms energy: -143.298674 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -558.720031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854386 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.241 local terms energy: -136.718074 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -571.893956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108230 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.001 local terms energy: -148.545253 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.343 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -553.948051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.687300 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.002 local terms energy: -138.817882 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.950 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -616.588941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.588941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.647318 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.002 local terms energy: -168.753776 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.215776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491612 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -164.898064 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -47.908 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -592.737792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.737792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474722 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.002 local terms energy: -160.068615 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.631 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -600.701612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.701612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896708 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.003 local terms energy: -155.682460 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -589.124778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.124778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469016 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.001 local terms energy: -157.741555 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.310 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: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -591.603021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667429 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -165.142 Base-Backbone interact. energy: 1.903 local terms energy: -162.043264 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -50.784 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: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -572.450952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751232 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.289 local terms energy: -157.162443 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.893 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: 467 Temperature: 1.250000 Total energy: -571.064158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.317535 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -145.892575 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -554.399306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.947402 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -158.646 Base-Backbone interact. energy: 1.653 local terms energy: -142.830466 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -532.375321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.557845 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.037 local terms energy: -127.961525 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -46.524 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -608.397551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803423 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.004 local terms energy: -164.238894 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.372 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -614.008768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.008768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.303225 (E_RNA) where: Base-Base interactions energy: -448.458 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.156 local terms energy: -165.688304 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -598.292970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.292970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.554892 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.042 local terms energy: -164.665083 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.792 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: 468 Temperature: 1.050000 Total energy: -575.950356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086972 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.581 local terms energy: -151.781661 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -589.840560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193871 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.002 local terms energy: -150.195111 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.601 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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -583.024619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525480 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.001 local terms energy: -154.862617 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -573.075264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341493 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.125 local terms energy: -157.865364 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -576.940212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.126621 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.001 local terms energy: -156.361953 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.069 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -544.155801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.155801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198222 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.364 local terms energy: -151.794251 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -539.339958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.339958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.049610 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.003 local terms energy: -120.374450 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -46.996 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -608.706784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.706784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813021 (E_RNA) where: Base-Base interactions energy: -447.845 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.042 local terms energy: -160.926572 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -49.205 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: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -619.402387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.402387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.764973 (E_RNA) where: Base-Base interactions energy: -448.007 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.001 local terms energy: -171.757629 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -52.881 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -589.642813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893263 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.000 local terms energy: -150.515011 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -582.870784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008909 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.176 local terms energy: -158.577907 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -586.090209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159404 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.006 local terms energy: -151.317300 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.007 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -573.340953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.340953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550570 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.000 local terms energy: -144.538633 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -570.880127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100198 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -160.626 Base-Backbone interact. energy: 0.234 local terms energy: -152.875204 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -553.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964383 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.003 local terms energy: -141.184482 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -47.829 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -562.160203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614356 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.001 local terms energy: -144.842834 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -524.466361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.466361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684495 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.572 local terms energy: -129.678097 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -604.503761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623855 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.001 local terms energy: -172.629256 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -606.129056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.129056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.692946 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.281830 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -51.215 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -583.841948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341580 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.012 local terms energy: -162.375712 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -586.962132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.962132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227792 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.001 local terms energy: -155.481585 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -51.318 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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -579.405576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693802 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.160608 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -20.144 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: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -583.190061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314123 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.005 local terms energy: -148.413422 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -557.396829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910610 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -154.380 Base-Backbone interact. energy: 0.330 local terms energy: -151.008834 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -560.908421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.123673 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.002 local terms energy: -146.423443 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -48.391 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -554.212837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.212837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.199764 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.009 local terms energy: -141.755140 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -542.756289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.756289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.269817 (E_RNA) where: Base-Base interactions energy: -400.887 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.005 local terms energy: -142.378298 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.699 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -603.954848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.138602 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.001 local terms energy: -163.757406 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -50.832 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -598.285168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.285168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.413743 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -163.830107 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -599.128262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441745 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.004 local terms energy: -164.061336 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -593.019855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329790 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.002 local terms energy: -153.548969 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.286 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -590.717224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948724 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.001 local terms energy: -159.910186 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -580.257940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545804 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.382061 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -565.352797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.813692 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.013 local terms energy: -145.918651 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -562.638749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.638749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921695 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -160.854 Base-Backbone interact. energy: 1.716 local terms energy: -146.675936 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -545.355880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.355880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.034213 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.000 local terms energy: -135.003592 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -562.249792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.711919 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.414 local terms energy: -151.545532 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -601.954175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.141355 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.008 local terms energy: -160.483878 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.417 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: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -603.488788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670962 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.001 local terms energy: -166.830243 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.437 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -594.030000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321695 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -160.845272 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -591.167337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420531 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.290 local terms energy: -154.824828 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.044 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: 472 Temperature: 1.100000 Total energy: -591.436924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868896 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.002 local terms energy: -149.242944 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.076 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -586.283394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296347 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.412 local terms energy: -152.914307 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.149 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -565.249888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599708 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.009 local terms energy: -148.951494 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -561.348583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.555102 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.049 local terms energy: -145.581543 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -563.883458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.883458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137658 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.007 local terms energy: -135.873115 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -535.564441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.564441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.862479 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.280 local terms energy: -137.298533 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -615.135318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.135318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.241651 (E_RNA) where: Base-Base interactions energy: -452.493 where: short stacking energy: -178.121 Base-Backbone interact. energy: -0.122 local terms energy: -162.626831 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.538 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -611.378562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.378562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.783456 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.171 local terms energy: -173.883452 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -52.222 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -590.341018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.341018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711515 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.002 local terms energy: -160.964483 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -578.348066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.348066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.763286 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.001 local terms energy: -153.473417 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -599.061130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168369 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.000 local terms energy: -168.151952 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -575.198325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.198325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456602 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.000 local terms energy: -154.479613 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.006 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: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -567.987234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.987234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232376 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.008 local terms energy: -155.922987 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -563.552520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789938 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.003 local terms energy: -144.667128 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -48.494 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -564.906364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560834 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.001 local terms energy: -149.392941 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -517.604313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.604313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301398 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.007 local terms energy: -121.075463 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -617.679368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.679368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.804625 (E_RNA) where: Base-Base interactions energy: -452.525 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.289 local terms energy: -164.990762 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.277 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -606.491946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.586372 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.239 local terms energy: -163.263361 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -594.841366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894460 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.002 local terms energy: -154.242229 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -596.284616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.409011 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.001 local terms energy: -161.159183 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -577.476097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.735717 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.014 local terms energy: -152.123420 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -582.481144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575175 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.002 local terms energy: -157.627348 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -574.193725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689859 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -144.514074 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -563.673532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.673532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.452665 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.008 local terms energy: -143.701033 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -549.120300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.120300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348137 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.002 local terms energy: -137.558842 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.420 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: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -538.384475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.238174 (E_RNA) where: Base-Base interactions energy: -403.326 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.002 local terms energy: -137.432593 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -610.792902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.792902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086236 (E_RNA) where: Base-Base interactions energy: -443.091 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.002 local terms energy: -167.993251 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.846 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: 475 Temperature: 0.950000 Total energy: -602.522437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736791 (E_RNA) where: Base-Base interactions energy: -445.840 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.575 local terms energy: -156.322180 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -595.844038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198089 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.002 local terms energy: -158.668918 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -592.052029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181109 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.713963 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -585.577089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.211513 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.009 local terms energy: -148.305456 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -48.698 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -572.415343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.415343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.701400 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.001 local terms energy: -152.181991 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.554 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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -572.116726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316926 (E_RNA) where: Base-Base interactions energy: -425.826 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.042 local terms energy: -146.449305 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -51.501 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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -562.844472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272973 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.011 local terms energy: -143.151043 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -555.344768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.344768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059110 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.001 local terms energy: -137.386362 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -48.483 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -540.465876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.465876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811077 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.006 local terms energy: -134.714171 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -48.351 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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -607.690371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.690371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.716070 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.005 local terms energy: -163.960361 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -48.916 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: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -607.320678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.320678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523320 (E_RNA) where: Base-Base interactions energy: -447.217 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.305423 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -52.665 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -592.727458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129589 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.023 local terms energy: -153.104862 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -49.736 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -593.032608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.032608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083883 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.003 local terms energy: -150.210467 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -594.489726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704025 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.000 local terms energy: -159.992583 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.059 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -579.168977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.461235 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.007 local terms energy: -154.157589 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.208 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: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -562.501404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749155 (E_RNA) where: Base-Base interactions energy: -427.261 where: short stacking energy: -161.351 Base-Backbone interact. energy: 0.509 local terms energy: -135.996425 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -559.646090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144184 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.004 local terms energy: -147.024560 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -556.983730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604084 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.000 local terms energy: -149.316631 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -559.068293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.068293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797738 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.159 local terms energy: -143.178785 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -608.059698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.331193 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.673 local terms energy: -166.762942 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -611.718809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.718809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.766532 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.043 local terms energy: -170.607613 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -600.873344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.212722 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.159 local terms energy: -158.452809 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.962 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -591.393524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.393524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755505 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.159 local terms energy: -168.199537 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.317 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -584.532068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645017 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.042 local terms energy: -160.466919 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.712 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: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -558.260445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.260445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808185 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.155 local terms energy: -137.661279 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -46.966 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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -580.866066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636966 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.290 local terms energy: -155.607881 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -569.739190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.739190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862587 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.046 local terms energy: -149.939580 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -548.694305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230244 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.015 local terms energy: -146.152955 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -47.918 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: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -546.192768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.192768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.369347 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.289 local terms energy: -147.265580 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -44.936 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: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -609.021822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.021822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292756 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.000 local terms energy: -168.637132 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -613.222796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.222796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.303363 (E_RNA) where: Base-Base interactions energy: -444.834 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.001 local terms energy: -168.468429 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -49.169 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: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -604.539369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665794 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.000 local terms energy: -167.425874 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -590.822433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887808 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.001 local terms energy: -154.229103 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -585.718151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.718151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260016 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.001 local terms energy: -151.511680 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -558.171096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661615 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.246 local terms energy: -145.180776 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -578.460442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.921920 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -150.472324 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -570.389961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930622 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.007 local terms energy: -152.998714 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.278 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -553.633488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977270 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.158 local terms energy: -137.380350 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -549.847031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.261431 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.012 local terms energy: -137.318115 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -612.985258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.985258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.374599 (E_RNA) where: Base-Base interactions energy: -451.204 where: short stacking energy: -175.216 Base-Backbone interact. energy: -0.001 local terms energy: -162.318163 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.389 (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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -613.648730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.648730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126177 (E_RNA) where: Base-Base interactions energy: -448.013 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.006 local terms energy: -166.106953 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -51.423 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -607.525348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.525348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077302 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.004 local terms energy: -172.642801 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -52.797 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: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -587.094644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.166161 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.122 local terms energy: -156.421464 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -586.348212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.348212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676903 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.000 local terms energy: -159.051451 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -581.930730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148551 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -158.705124 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -550.150592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.150592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375624 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.006 local terms energy: -135.255697 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -560.067913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245438 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.004 local terms energy: -128.883918 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -9.688 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -44.696 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: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -577.325205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416977 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.002 local terms energy: -150.883574 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -544.726184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.726184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.239058 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.074 local terms energy: -130.557864 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -47.679 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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -615.489547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.489547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.994458 (E_RNA) where: Base-Base interactions energy: -446.243 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.005 local terms energy: -169.746261 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -53.456 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -603.995279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.995279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055212 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.002 local terms energy: -160.710375 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -599.857763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151499 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.042 local terms energy: -156.932861 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -579.180907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475195 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.001 local terms energy: -151.295865 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -576.089654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729735 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.002 local terms energy: -146.921219 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -575.255970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798350 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.001 local terms energy: -163.663396 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -569.971851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.971851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716416 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.045 local terms energy: -150.514665 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -548.336108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126741 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.215 local terms energy: -149.676328 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -45.564 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -535.748252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.104820 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.150 local terms energy: -145.372782 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -555.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.090578 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.001 local terms energy: -143.515901 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -608.425582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.425582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575846 (E_RNA) where: Base-Base interactions energy: -444.616 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.009 local terms energy: -163.950444 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -613.528285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.528285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.624857 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -176.724 Base-Backbone interact. energy: -0.000 local terms energy: -165.510964 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -597.188435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.188435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386628 (E_RNA) where: Base-Base interactions energy: -443.953 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.001 local terms energy: -153.432646 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.966 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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -584.556442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922222 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.000 local terms energy: -159.045955 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -585.280832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355643 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.004 local terms energy: -154.762123 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -48.113 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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -582.701887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886300 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.001 local terms energy: -151.107447 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -575.956479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.417058 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.003 local terms energy: -155.348217 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -545.789193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.789193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452030 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.205 local terms energy: -134.410963 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -42.453 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: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -543.001695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443875 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.008 local terms energy: -138.453250 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -548.076893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.076893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526417 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.005 local terms energy: -145.507771 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -612.511740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.511740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.820263 (E_RNA) where: Base-Base interactions energy: -449.379 where: short stacking energy: -177.924 Base-Backbone interact. energy: -0.166 local terms energy: -163.275475 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -605.232708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.232708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907994 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.001 local terms energy: -163.901372 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -53.210 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: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -596.148283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198285 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.001 local terms energy: -151.380068 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.502 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -583.004103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273864 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.004 local terms energy: -148.703738 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -589.940514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365371 (E_RNA) where: Base-Base interactions energy: -440.012 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.003 local terms energy: -150.350359 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -52.078 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: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -574.011759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255995 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.166 local terms energy: -149.135265 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -51.042 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -567.882953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359364 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.015 local terms energy: -149.078971 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -48.508 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: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -536.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.450523 (E_RNA) where: Base-Base interactions energy: -389.205 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.758 local terms energy: -147.487557 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -552.812346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.812346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.202523 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.489 local terms energy: -149.611251 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -562.588299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.588299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841364 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.003 local terms energy: -146.901893 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -611.400154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.400154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.793744 (E_RNA) where: Base-Base interactions energy: -446.809 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.000 local terms energy: -164.984008 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -606.569207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.769112 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.000 local terms energy: -159.689602 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -49.991 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -597.958817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.214180 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.978300 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -601.210627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340141 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.001 local terms energy: -162.169378 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.937 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: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -589.801668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245678 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.001 local terms energy: -155.834326 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.499 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -568.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909669 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.004 local terms energy: -139.579634 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.349 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -560.191013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.191013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.573907 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.001 local terms energy: -149.917511 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -44.993 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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -560.308537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518957 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -156.372 Base-Backbone interact. energy: 0.556 local terms energy: -148.374199 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -541.526163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.526163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015854 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.289 local terms energy: -149.270591 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -543.110874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.415371 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.007 local terms energy: -140.496044 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -48.350 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: 484 Temperature: 0.900000 Total energy: -606.503553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.503553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.905783 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.001 local terms energy: -161.012751 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -609.874947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187990 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.000 local terms energy: -168.127637 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.382 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -601.224451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523899 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -165.096937 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -585.231518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.231518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477272 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.005 local terms energy: -159.814835 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.417 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: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -574.098237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274628 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.002 local terms energy: -143.729530 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -574.911940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.172523 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.042 local terms energy: -150.365869 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -573.634198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.634198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047535 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.001 local terms energy: -143.070486 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.301 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -569.043886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309058 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.000 local terms energy: -147.539892 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -567.328492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.328492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869116 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.001 local terms energy: -155.925930 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -523.590291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.590291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.029216 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.053 local terms energy: -135.694277 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -614.237404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.237404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.466585 (E_RNA) where: Base-Base interactions energy: -448.821 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.001 local terms energy: -165.644404 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.915 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: 485 Temperature: 0.950000 Total energy: -601.646258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.646258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.194802 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.001 local terms energy: -165.262584 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -600.637890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984032 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.008 local terms energy: -162.179832 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -578.452744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.592146 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -151.022996 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -577.579327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799035 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -165.739 Base-Backbone interact. energy: 1.144 local terms energy: -155.259701 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.986 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: 485 Temperature: 1.150000 Total energy: -576.809492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045862 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.005 local terms energy: -151.900066 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -580.307113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.524528 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.002 local terms energy: -152.273061 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -565.595470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.595470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.840366 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.000 local terms energy: -143.604089 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.166 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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -573.644300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312728 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.167 local terms energy: -153.049708 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.921 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -527.974493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.974493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.277061 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -144.690 Base-Backbone interact. energy: 1.188 local terms energy: -128.598057 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -616.841942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.841942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.207413 (E_RNA) where: Base-Base interactions energy: -450.135 where: short stacking energy: -179.379 Base-Backbone interact. energy: -0.001 local terms energy: -167.072156 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -601.971511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.971511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198985 (E_RNA) where: Base-Base interactions energy: -439.123 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.001 local terms energy: -163.075700 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -594.203264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.644544 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.541031 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.601 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: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -594.723557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.918029 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -167.907 Base-Backbone interact. energy: 1.181 local terms energy: -157.275334 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -583.361068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.361068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533498 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.005 local terms energy: -152.380585 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -575.450749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896825 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.936045 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -567.912595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285344 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -148.249629 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -568.628217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463429 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.042 local terms energy: -142.084954 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.470 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: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -545.750620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.750620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902642 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.025 local terms energy: -145.304669 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -543.350921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072400 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.005 local terms energy: -139.689893 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.271 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: 487 Temperature: 0.900000 Total energy: -615.209543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.283964 (E_RNA) where: Base-Base interactions energy: -453.011 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.001 local terms energy: -162.271659 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -603.031831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.103588 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -172.594 Base-Backbone interact. energy: 0.884 local terms energy: -157.527285 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -593.471334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.471334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.717824 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -177.644 Base-Backbone interact. energy: 1.064 local terms energy: -150.555396 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -601.822848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962068 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.001 local terms energy: -163.350604 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -594.050642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250895 (E_RNA) where: Base-Base interactions energy: -450.402 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.001 local terms energy: -143.848732 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -569.009849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137744 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.008 local terms energy: -147.243750 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -574.950951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247282 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.002 local terms energy: -150.049623 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -576.458098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.793747 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -148.831178 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -536.567664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.567664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.186602 (E_RNA) where: Base-Base interactions energy: -405.382 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.230 local terms energy: -131.575038 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -48.516 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: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -546.417589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.417589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.045293 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.247 local terms energy: -140.852914 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -606.673575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971552 (E_RNA) where: Base-Base interactions energy: -442.977 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.085 local terms energy: -164.162610 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.298 (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: 488 Temperature: 0.950000 Total energy: -597.846900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.233001 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.003 local terms energy: -160.818360 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -596.463993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060168 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.046 local terms energy: -165.491380 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -592.463387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.463387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781035 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.240 local terms energy: -151.519275 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -576.934916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636733 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.001 local terms energy: -165.330786 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.943 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: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -579.202978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.202978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345214 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.002 local terms energy: -155.909862 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.718 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: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -571.143377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453701 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -157.623 Base-Backbone interact. energy: 3.104 local terms energy: -151.503143 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -48.349 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: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -565.459901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960012 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.003 local terms energy: -154.132464 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -570.432417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844558 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.001 local terms energy: -152.193555 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.722 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -536.551565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.837508 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.047 local terms energy: -137.970510 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -614.145876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.145876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.406442 (E_RNA) where: Base-Base interactions energy: -448.208 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.002 local terms energy: -166.196461 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.325 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: 489 Temperature: 0.950000 Total energy: -604.737101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.737101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.769235 (E_RNA) where: Base-Base interactions energy: -449.211 where: short stacking energy: -176.664 Base-Backbone interact. energy: -0.027 local terms energy: -155.531203 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.865 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: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -598.799771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204078 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.001 local terms energy: -164.359569 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -580.410558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738670 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.001 local terms energy: -148.748083 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -586.195111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.358993 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.043 local terms energy: -157.918710 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -588.385275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569972 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.000 local terms energy: -159.595873 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -556.072763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.072763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607498 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.022 local terms energy: -144.259099 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -569.162432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776710 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.000 local terms energy: -160.071240 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -562.197682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150878 (E_RNA) where: Base-Base interactions energy: -401.327 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.014 local terms energy: -161.809939 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -545.512355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.512355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.998237 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.008 local terms energy: -137.419592 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -48.965 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -612.886013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.886013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.050360 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.002 local terms energy: -167.299704 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.517 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -595.861926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396918 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.521 local terms energy: -162.229450 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -598.773598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.907830 (E_RNA) where: Base-Base interactions energy: -441.993 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.000 local terms energy: -157.664513 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -590.896985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104923 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.001 local terms energy: -154.547152 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.253 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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -586.005306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156605 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.001 local terms energy: -157.596837 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -49.382 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: 490 Temperature: 1.150000 Total energy: -574.420017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855410 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.011 local terms energy: -147.872362 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -551.861307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.861307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267888 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.211 local terms energy: -151.104967 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -551.403689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.530836 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -152.801 Base-Backbone interact. energy: 0.275 local terms energy: -141.088609 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -46.178 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -548.694278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486671 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.003 local terms energy: -143.290894 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -532.660490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.660490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909923 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.049 local terms energy: -133.348125 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.249 (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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -607.132834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317914 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.003 local terms energy: -161.813985 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -608.909848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.985904 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -164.994661 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.058415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181159 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.002 local terms energy: -160.664380 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -577.527665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.823920 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.244 local terms energy: -148.957541 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.063 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: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -580.396125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.396125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648810 (E_RNA) where: Base-Base interactions energy: -429.000 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.001 local terms energy: -151.648062 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -557.203673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.575792 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.052 local terms energy: -151.322457 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -562.705390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051003 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.002 local terms energy: -144.684611 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.584 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: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -564.447071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626431 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.042 local terms energy: -145.151601 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -544.984838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.984838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588522 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.003 local terms energy: -132.894149 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -535.450660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.450660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510404 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -152.125 Base-Backbone interact. energy: 2.339 local terms energy: -132.845826 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -611.599640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.599640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.714317 (E_RNA) where: Base-Base interactions energy: -451.554 where: short stacking energy: -176.920 Base-Backbone interact. energy: -0.002 local terms energy: -160.158430 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -595.560565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705119 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.002 local terms energy: -159.024995 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -592.118905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.633924 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.001 local terms energy: -161.786880 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.639 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -585.077822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.077822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663791 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.160 local terms energy: -150.845392 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -588.548137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885608 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.001 local terms energy: -166.262433 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -567.620034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831972 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.003 local terms energy: -150.387926 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -48.567 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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -574.554315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995566 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.031 local terms energy: -148.696364 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -553.233101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806542 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.003 local terms energy: -133.292243 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -48.248 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: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -552.703569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.703569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186762 (E_RNA) where: Base-Base interactions energy: -413.140 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.004 local terms energy: -140.052948 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -549.998837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.998837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.445662 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.007 local terms energy: -139.222176 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.510 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) out arg RESULTS//1/H143-bc4dd61d_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -611.494608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.494608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.866554 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.001 local terms energy: -170.972931 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.145 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -599.354570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476412 (E_RNA) where: Base-Base interactions energy: -446.804 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.001 local terms energy: -152.671339 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.695 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: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -587.007639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158776 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.001 local terms energy: -155.949903 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -589.126301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282407 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.003 local terms energy: -159.759121 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -48.381 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: 493 Temperature: 1.100000 Total energy: -585.002566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.356045 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.001 local terms energy: -156.953036 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -583.418205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.868676 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.569 local terms energy: -160.943105 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -567.498365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.498365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823991 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -168.823 Base-Backbone interact. energy: 0.223 local terms energy: -143.656529 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.532 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -569.079604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.245806 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.002 local terms energy: -151.745963 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -537.196903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.428474 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.035 local terms energy: -139.959869 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -47.270 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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -547.251913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.251913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548813 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.007 local terms energy: -138.608802 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -48.706 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -605.717296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.717296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.822035 (E_RNA) where: Base-Base interactions energy: -443.518 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.001 local terms energy: -162.586319 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -607.090663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254029 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.019 local terms energy: -172.279774 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.404 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -596.451458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.076366 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.005 local terms energy: -166.848422 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -584.752011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917090 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.003 local terms energy: -154.964905 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -594.221453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432774 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.037 local terms energy: -156.530707 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.142 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -582.993955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428076 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.216 local terms energy: -162.971473 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -573.544117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800741 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.001 local terms energy: -150.808173 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -570.124663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599638 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.008 local terms energy: -155.838450 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -557.975164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.975164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210411 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.001 local terms energy: -143.211271 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -534.368289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.761235 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.142 local terms energy: -137.025249 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -46.605 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)